(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C21H22N5+ — CID 7099502

IUPAC(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@H]2[C@H](CCc2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,17-19,25H,7-8,10,12H2,1H3/p+1/b25-20+/t17?,18-,19+/m1/s1
InChIKeyWLIACZUBCTWURB-JKKGRPLNSA-O
MW344.44 g/mol
LogP1.51
Rot. Bonds3

About (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7099502) has the molecular formula C21H22N5+ and a molecular weight of 344.44 g/mol. Its IUPAC name is (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7099502
Molecular FormulaC21H22N5+
Molecular Weight344.44 g/mol
Exact Mass344.19
IUPAC Name(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@H]2[C@H](CCc2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,17-19,25H,7-8,10,12H2,1H3/p+1/b25-20+/t17?,18-,19+/m1/s1
InChIKeyWLIACZUBCTWURB-JKKGRPLNSA-O
XLogP1.51
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.51
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 (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236481
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
(8S,8aR)-8-(1,3-benzodioxol-5-yl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895395
(5R,8S,8aR)-6-imino-8-(3-methoxy-4-propoxyphenyl)-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236265
(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 6964977
(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11903620
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
CID 7182729
(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11870187
(8R,8aR)-2-ethyl-6-imino-8-pyridin-3-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7307732
(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
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 7099502) is (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@H]2[C@H](CCc2ccccc2)C1(C#N)C#N.
What is the InChIKey of (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is WLIACZUBCTWURB-JKKGRPLNSA-O. The full InChI is InChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,17-19,25H,7-8,10,12H2,1H3/p+1/b25-20+/t17?,18-,19+/m1/s1.
What are the key properties of (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 344.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7099502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).