(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

C21H21ClN5+ — CID 7236394

IUPAC(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccccc2Cl)[C@H]2C[NH+](CCC)CC=C2C1(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-2-8-27-9-7-17-16(11-27)19(14-5-3-4-6-18(14)22)15(10-23)20(26)21(17,12-24)13-25/h3-7,15-16,19,26H,2,8-9,11H2,1H3/p+1/b26-20+/t15-,16-,19+/m0/s1
InChIKeyJGOXXEYSWMJMJC-TWXUVGDXSA-O
MW378.89 g/mol
LogP2.48
Rot. Bonds3

About (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (PubChem CID 7236394) has the molecular formula C21H21ClN5+ and a molecular weight of 378.89 g/mol. Its IUPAC name is (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
PubChem CID7236394
Molecular FormulaC21H21ClN5+
Molecular Weight378.89 g/mol
Exact Mass378.15
IUPAC Name(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccccc2Cl)[C@H]2C[NH+](CCC)CC=C2C1(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-2-8-27-9-7-17-16(11-27)19(14-5-3-4-6-18(14)22)15(10-23)20(26)21(17,12-24)13-25/h3-7,15-16,19,26H,2,8-9,11H2,1H3/p+1/b26-20+/t15-,16-,19+/m0/s1
InChIKeyJGOXXEYSWMJMJC-TWXUVGDXSA-O
XLogP2.48
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile with MolForge

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Related Compounds

(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236400
(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7241422
(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236410
(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7708006
(8S,8aR)-8-(2,6-dichlorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236545
(8S,8aR)-6-imino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898450
(8S,8aR)-8-(2,5-dichlorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099375
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(8R,8aS)-6-imino-2-propyl-8-thiophen-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336589
(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182511

Frequently Asked Questions

What is the IUPAC name of (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The IUPAC name of (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (CID 7236394) is (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.
What is the SMILES notation for (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The canonical SMILES for (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)[C@@H](c2ccccc2Cl)[C@H]2C[NH+](CCC)CC=C2C1(C#N)C#N.
What is the InChIKey of (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The InChIKey is JGOXXEYSWMJMJC-TWXUVGDXSA-O. The full InChI is InChI=1S/C21H20ClN5/c1-2-8-27-9-7-17-16(11-27)19(14-5-3-4-6-18(14)22)15(10-23)20(26)21(17,12-24)13-25/h3-7,15-16,19,26H,2,8-9,11H2,1H3/p+1/b26-20+/t15-,16-,19+/m0/s1.
What are the key properties of (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile has a molecular weight of 378.89 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is sourced from PubChem (CID 7236394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).