(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C26H23N3O — CID 122496331

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C26H23N3O/c1-17-21-13-14-22-24(26(21,2)15-19(16-27)23(17)30)28-25(18-9-5-3-6-10-18)29(22)20-11-7-4-8-12-20/h3-12,15,17,21H,13-14H2,1-2H3/t17-,21-,26-/m0/s1
InChIKeyZTDGARLMRRPYDB-CWVVSJDFSA-N
MW393.49 g/mol
LogP5.03
Rot. Bonds2

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

(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496331) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496331
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C26H23N3O/c1-17-21-13-14-22-24(26(21,2)15-19(16-27)23(17)30)28-25(18-9-5-3-6-10-18)29(22)20-11-7-4-8-12-20/h3-12,15,17,21H,13-14H2,1-2H3/t17-,21-,26-/m0/s1
InChIKeyZTDGARLMRRPYDB-CWVVSJDFSA-N
XLogP5.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496331) is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is ZTDGARLMRRPYDB-CWVVSJDFSA-N. The full InChI is InChI=1S/C26H23N3O/c1-17-21-13-14-22-24(26(21,2)15-19(16-27)23(17)30)28-25(18-9-5-3-6-10-18)29(22)20-11-7-4-8-12-20/h3-12,15,17,21H,13-14H2,1-2H3/t17-,21-,26-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).