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

C24H23N5O — CID 140868765

IUPAC(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H23N5O/c1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-13-26-28(4)14-16)29(20)17-8-6-5-7-9-17/h5-9,12-15,18H,10-11H2,1-2,4H3/t15-,18-,24-/m0/s1
InChIKeyAMJHJVBOKWCHKN-RGUAHJAXSA-N
MW397.48 g/mol
LogP4.11
Rot. Bonds2

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

(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 140868765) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID140868765
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H23N5O/c1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-13-26-28(4)14-16)29(20)17-8-6-5-7-9-17/h5-9,12-15,18H,10-11H2,1-2,4H3/t15-,18-,24-/m0/s1
InChIKeyAMJHJVBOKWCHKN-RGUAHJAXSA-N
XLogP4.11
TPSA57.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(5-Methyl-2-pyrazol-1-yl-imidazo[1,5-b]pyridazin-7-yl)-1-phenyl-heptan-1-one
CID 455586
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
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)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496306
(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496354
(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

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 140868765) is (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(C)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-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is AMJHJVBOKWCHKN-RGUAHJAXSA-N. The full InChI is InChI=1S/C24H23N5O/c1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-13-26-28(4)14-16)29(20)17-8-6-5-7-9-17/h5-9,12-15,18H,10-11H2,1-2,4H3/t15-,18-,24-/m0/s1.
What are the key properties of (5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-8-isocyano-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 397.48 g/mol, XLogP of 4.11, 2 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-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 140868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).