(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile

C20H19N3O — CID 122496326

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)[nH]c3CC[C@@H]12
InChIInChI=1S/C20H19N3O/c1-12-15-8-9-16-18(20(15,2)10-14(11-21)17(12)24)23-19(22-16)13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3,(H,22,23)/t12-,15-,20-/m0/s1
InChIKeyJFLBNGHWHLJYCQ-LCMPSIMXSA-N
MW317.39 g/mol
LogP3.57
Rot. Bonds1

About (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile

(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496326) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile
PubChem CID122496326
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)[nH]c3CC[C@@H]12
InChIInChI=1S/C20H19N3O/c1-12-15-8-9-16-18(20(15,2)10-14(11-21)17(12)24)23-19(22-16)13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3,(H,22,23)/t12-,15-,20-/m0/s1
InChIKeyJFLBNGHWHLJYCQ-LCMPSIMXSA-N
XLogP3.57
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile (CID 122496326) is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)[nH]c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile?
The InChIKey is JFLBNGHWHLJYCQ-LCMPSIMXSA-N. The full InChI is InChI=1S/C20H19N3O/c1-12-15-8-9-16-18(20(15,2)10-14(11-21)17(12)24)23-19(22-16)13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3,(H,22,23)/t12-,15-,20-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).