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

C24H25N5O — CID 140868806

IUPAC(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H25N5O/c1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17/h5-9,13-15,18-19H,10-12H2,1-2,4H3/t15-,18-,19?,24-/m0/s1
InChIKeyXYGSLGHNILPUGO-JINKPBGESA-N
MW399.50 g/mol
LogP3.99
Rot. Bonds2

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

(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 140868806) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID140868806
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C24H25N5O/c1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17/h5-9,13-15,18-19H,10-12H2,1-2,4H3/t15-,18-,19?,24-/m0/s1
InChIKeyXYGSLGHNILPUGO-JINKPBGESA-N
XLogP3.99
TPSA57.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-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)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 140868806) is (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1C[C@]2(C)c3nc(-c4ccccc4)n(-c4cnn(C)c4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is XYGSLGHNILPUGO-JINKPBGESA-N. The full InChI is InChI=1S/C24H25N5O/c1-15-18-10-11-20-22(24(18,2)12-19(25-3)21(15)30)27-23(16-8-6-5-7-9-16)29(20)17-13-26-28(4)14-17/h5-9,13-15,18-19H,10-12H2,1-2,4H3/t15-,18-,19?,24-/m0/s1.
What are the key properties of (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 399.50 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-phenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 140868806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).