CAS No.: 923571-20-4 — (E)-2-((1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one ((E)-2-((1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)Methylene)-5,6-diMethoxy-2,3-dihydro-1H-inden-1-one)

1. Primary Information

English name:	(E)-2-((1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
CAS No.:	923571-20-4
Molecular formula:	C₂₄H₂₅NO₃
Molecular weight:	375.5 g/mol
SMILES:	COC1=C(C=C2C(=C1)CC(=CC3=CCN(CC3)CC4=CC=CC=C4)C2=O)OC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	1056	RT	in stock	-
Kehua Intelligence	250mg	98%	1680	RT	in stock	-
Kehua Intelligence	1g	98%	3360	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 53 56 0 1 0 0 0 0 0999 V2000 -3.1271 3.1015 -0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -3.0392 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 -0.8773 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 1.2288 -0.0204 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5879 2.6364 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 2.8248 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 2.1162 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 0.7979 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 1.5977 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 1.1959 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 0.1066 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 1.0017 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 2.4794 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -0.3237 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 0.7530 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 1.9880 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -0.4351 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -1.6048 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 0.6037 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.7824 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3409 -0.6871 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 -1.3507 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -0.8505 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -2.6819 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -2.1815 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 -3.0973 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 -3.7998 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4972 0.2798 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 2.9661 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 3.2813 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.9006 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 2.4441 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -0.2951 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 1.1983 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 0.7569 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -0.1748 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -0.3799 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 1.6080 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 1.3294 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 3.5316 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.4503 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4279 1.4921 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2032 -1.0403 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 -0.1481 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -3.3944 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -2.5051 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -4.1336 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 -3.2946 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -3.9646 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 -4.7704 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 0.9865 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 0.7486 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5397 -0.0545 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2E)-2-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one

4.2 InChI

InChI=1S/C24H25NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-8,12,14-15H,9-11,13,16H2,1-2H3/b20-12+

4.3 InChIKey

COHPXOXOTGQWNU-UDWIEESQSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)CC(=CC3=CCN(CC3)CC4=CC=CC=C4)C2=O)OC

4.5 Isomeric SMILES

COC1=C(C=C2C(=C1)C/C(=C\C3=CCN(CC3)CC4=CC=CC=C4)/C2=O)OC

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)