(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

C28H28N4O — CID 134486107

IUPAC(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C28H28N4O/c1-19-23-13-14-24-26(28(23,16-15-25(19)33)21-9-5-3-6-10-21)30-27(20-17-29-31(2)18-20)32(24)22-11-7-4-8-12-22/h3-12,17-19,23H,13-16H2,1-2H3/t19-,23-,28+/m0/s1
InChIKeySVHSRYGYRRBJQI-ZZLYJBIYSA-N
MW436.56 g/mol
LogP5.12
Rot. Bonds3

About (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 134486107) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID134486107
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C28H28N4O/c1-19-23-13-14-24-26(28(23,16-15-25(19)33)21-9-5-3-6-10-21)30-27(20-17-29-31(2)18-20)32(24)22-11-7-4-8-12-22/h3-12,17-19,23H,13-16H2,1-2H3/t19-,23-,28+/m0/s1
InChIKeySVHSRYGYRRBJQI-ZZLYJBIYSA-N
XLogP5.12
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 134486107) is (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is C[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is SVHSRYGYRRBJQI-ZZLYJBIYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-19-23-13-14-24-26(28(23,16-15-25(19)33)21-9-5-3-6-10-21)30-27(20-17-29-31(2)18-20)32(24)22-11-7-4-8-12-22/h3-12,17-19,23H,13-16H2,1-2H3/t19-,23-,28+/m0/s1.
What are the key properties of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 436.56 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 134486107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).