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

C29H29N3O2 — CID 122496298

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C29H29N3O2/c1-20-24-13-14-25-28(29(24,2)17-22(18-30)27(20)33)31-26(32(25)23-11-7-4-8-12-23)15-16-34-19-21-9-5-3-6-10-21/h3-12,17,20,24H,13-16,19H2,1-2H3/t20-,24-,29-/m0/s1
InChIKeyCVTZDZCXMMZHRU-LGONNFHISA-N
MW451.57 g/mol
LogP5.12
Rot. Bonds6

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

(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496298) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496298
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C29H29N3O2/c1-20-24-13-14-25-28(29(24,2)17-22(18-30)27(20)33)31-26(32(25)23-11-7-4-8-12-23)15-16-34-19-21-9-5-3-6-10-21/h3-12,17,20,24H,13-16,19H2,1-2H3/t20-,24-,29-/m0/s1
InChIKeyCVTZDZCXMMZHRU-LGONNFHISA-N
XLogP5.12
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496298) is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is CVTZDZCXMMZHRU-LGONNFHISA-N. The full InChI is InChI=1S/C29H29N3O2/c1-20-24-13-14-25-28(29(24,2)17-22(18-30)27(20)33)31-26(32(25)23-11-7-4-8-12-23)15-16-34-19-21-9-5-3-6-10-21/h3-12,17,20,24H,13-16,19H2,1-2H3/t20-,24-,29-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 451.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).