(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

C20H18N5O2+ — CID 11895395

IUPAC(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
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N
InChIInChI=1S/C20H17N5O2/c1-25-5-4-13-14(7-21)19(24)20(9-22,10-23)18(15(13)8-25)12-2-3-16-17(6-12)27-11-26-16/h2-4,6,14-15,18,24H,5,8,11H2,1H3/p+1/b24-19+/t14?,15-,18+/m0/s1
InChIKeyFBNQZPCIXYEKNX-QOGCVGKBSA-O
MW360.40 g/mol
LogP0.78
Rot. Bonds1

About (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

(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 (PubChem CID 11895395) has the molecular formula C20H18N5O2+ and a molecular weight of 360.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11895395
Molecular FormulaC20H18N5O2+
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name(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
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N
InChIInChI=1S/C20H17N5O2/c1-25-5-4-13-14(7-21)19(24)20(9-22,10-23)18(15(13)8-25)12-2-3-16-17(6-12)27-11-26-16/h2-4,6,14-15,18,24H,5,8,11H2,1H3/p+1/b24-19+/t14?,15-,18+/m0/s1
InChIKeyFBNQZPCIXYEKNX-QOGCVGKBSA-O
XLogP0.78
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236541
(5R,8R,8aS)-6-imino-2-propan-2-yl-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878202
(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099502
(8S,8aR)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898446
(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11891703
(8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878414
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895433
(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
(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N.
What is the InChIKey of (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?
The InChIKey is FBNQZPCIXYEKNX-QOGCVGKBSA-O. The full InChI is InChI=1S/C20H17N5O2/c1-25-5-4-13-14(7-21)19(24)20(9-22,10-23)18(15(13)8-25)12-2-3-16-17(6-12)27-11-26-16/h2-4,6,14-15,18,24H,5,8,11H2,1H3/p+1/b24-19+/t14?,15-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.40 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11895395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).