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

C29H25N5O — CID 140868782

IUPAC(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C29H25N5O/c1-19-23-14-15-25-27(29(23,16-24(30-2)26(19)35)21-10-6-4-7-11-21)32-28(20-17-31-33(3)18-20)34(25)22-12-8-5-9-13-22/h4-13,16-19,23H,14-15H2,1,3H3/t19-,23-,29+/m0/s1
InChIKeyFCUXDKDQFMXBLR-APNKWYJYSA-N
MW459.55 g/mol
LogP5.14
Rot. Bonds3

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

(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 140868782) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID140868782
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C29H25N5O/c1-19-23-14-15-25-27(29(23,16-24(30-2)26(19)35)21-10-6-4-7-11-21)32-28(20-17-31-33(3)18-20)34(25)22-12-8-5-9-13-22/h4-13,16-19,23H,14-15H2,1,3H3/t19-,23-,29+/m0/s1
InChIKeyFCUXDKDQFMXBLR-APNKWYJYSA-N
XLogP5.14
TPSA57.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzyl-1H-benzimidazol-2-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 1067666
3-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 2997516
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502904
(4-Methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone
CID 155538677
1-[3-[6-(1-Methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
CID 155539223
(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496297
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496303
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496357
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496358
(5aS,6S,9aR)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496360
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-(p-tolyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 90671583
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-(p-tolyl)-6,8-dihydro-4H-quinoline-3-carboxamide
CID 90671585

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 140868782) is (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is FCUXDKDQFMXBLR-APNKWYJYSA-N. The full InChI is InChI=1S/C29H25N5O/c1-19-23-14-15-25-27(29(23,16-24(30-2)26(19)35)21-10-6-4-7-11-21)32-28(20-17-31-33(3)18-20)34(25)22-12-8-5-9-13-22/h4-13,16-19,23H,14-15H2,1,3H3/t19-,23-,29+/m0/s1.
What are the key properties of (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 459.55 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 140868782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).