(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

C20H19ClN5+ — CID 7236410

IUPAC(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccc(Cl)cc2)[C@H]2C[NH+](CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C20H18ClN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,15-16,18,25H,2,8,10H2,1H3/p+1/b25-19+/t15-,16-,18+/m0/s1
InChIKeyCTVKKKDUTVIVRD-NPIFKOQBSA-O
MW364.86 g/mol
LogP2.09
Rot. Bonds2

About (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (PubChem CID 7236410) has the molecular formula C20H19ClN5+ and a molecular weight of 364.86 g/mol. Its IUPAC name is (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
PubChem CID7236410
Molecular FormulaC20H19ClN5+
Molecular Weight364.86 g/mol
Exact Mass364.13
IUPAC Name(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccc(Cl)cc2)[C@H]2C[NH+](CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C20H18ClN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,15-16,18,25H,2,8,10H2,1H3/p+1/b25-19+/t15-,16-,18+/m0/s1
InChIKeyCTVKKKDUTVIVRD-NPIFKOQBSA-O
XLogP2.09
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.09
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-(4-chlorophenyl)-2-ethyl-6-imino-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)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236394
(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
(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
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
(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
(8R,8aS)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236564
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307329
(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558
(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
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077

Frequently Asked Questions

What is the IUPAC name of (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The IUPAC name of (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) is (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.
What is the SMILES notation for (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The canonical SMILES for (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)[C@@H](c2ccc(Cl)cc2)[C@H]2C[NH+](CC)CC=C2C1(C#N)C#N.
What is the InChIKey of (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The InChIKey is CTVKKKDUTVIVRD-NPIFKOQBSA-O. The full InChI is InChI=1S/C20H18ClN5/c1-2-26-8-7-17-16(10-26)18(13-3-5-14(21)6-4-13)15(9-22)19(25)20(17,11-23)12-24/h3-7,15-16,18,25H,2,8,10H2,1H3/p+1/b25-19+/t15-,16-,18+/m0/s1.
What are the key properties of (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile has a molecular weight of 364.86 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is sourced from PubChem (CID 7236410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).