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

C21H22N5O+ — CID 7241422

IUPAC(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccccc2OC)[C@H]2C[NH+](CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C21H21N5O/c1-3-26-9-8-17-16(11-26)19(14-6-4-5-7-18(14)27-2)15(10-22)20(25)21(17,12-23)13-24/h4-8,15-16,19,25H,3,9,11H2,1-2H3/p+1/b25-20+/t15-,16-,19+/m0/s1
InChIKeyFKAODWMTHCQCFB-JDULYBFHSA-O
MW360.44 g/mol
LogP1.45
Rot. Bonds3

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

(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (PubChem CID 7241422) has the molecular formula C21H22N5O+ and a molecular weight of 360.44 g/mol. Its IUPAC name is (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
PubChem CID7241422
Molecular FormulaC21H22N5O+
Molecular Weight360.44 g/mol
Exact Mass360.18
IUPAC Name(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)[C@@H](c2ccccc2OC)[C@H]2C[NH+](CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C21H21N5O/c1-3-26-9-8-17-16(11-26)19(14-6-4-5-7-18(14)27-2)15(10-22)20(25)21(17,12-23)13-24/h4-8,15-16,19,25H,3,9,11H2,1-2H3/p+1/b25-20+/t15-,16-,19+/m0/s1
InChIKeyFKAODWMTHCQCFB-JDULYBFHSA-O
XLogP1.45
TPSA108.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The IUPAC name of (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) is (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.
What is the SMILES notation for (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The canonical SMILES for (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)[C@@H](c2ccccc2OC)[C@H]2C[NH+](CC)CC=C2C1(C#N)C#N.
What is the InChIKey of (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The InChIKey is FKAODWMTHCQCFB-JDULYBFHSA-O. The full InChI is InChI=1S/C21H21N5O/c1-3-26-9-8-17-16(11-26)19(14-6-4-5-7-18(14)27-2)15(10-22)20(25)21(17,12-23)13-24/h4-8,15-16,19,25H,3,9,11H2,1-2H3/p+1/b25-20+/t15-,16-,19+/m0/s1.
What are the key properties of (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile has a molecular weight of 360.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is sourced from PubChem (CID 7241422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).