(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

C24H23N3O2 — CID 145138867

IUPAC(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
SMILESCC12C/C(=C/O)C(=O)CC1CCc1c2nc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C24H23N3O2/c1-24-14-17(15-28)21(29)13-18(24)7-8-20-22(24)26-23(16-9-11-25-12-10-16)27(20)19-5-3-2-4-6-19/h2-6,9-12,15,18,28H,7-8,13-14H2,1H3/b17-15-
InChIKeyNXFFQRNRHWQDNK-ICFOKQHNSA-N
MW385.47 g/mol
LogP4.56
Rot. Bonds2

About (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (PubChem CID 145138867) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
PubChem CID145138867
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
SMILESCC12C/C(=C/O)C(=O)CC1CCc1c2nc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C24H23N3O2/c1-24-14-17(15-28)21(29)13-18(24)7-8-20-22(24)26-23(16-9-11-25-12-10-16)27(20)19-5-3-2-4-6-19/h2-6,9-12,15,18,28H,7-8,13-14H2,1H3/b17-15-
InChIKeyNXFFQRNRHWQDNK-ICFOKQHNSA-N
XLogP4.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[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

Frequently Asked Questions

What is the IUPAC name of (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The IUPAC name of (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (CID 145138867) is (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.
What is the SMILES notation for (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The canonical SMILES for (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is CC12C/C(=C/O)C(=O)CC1CCc1c2nc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The InChIKey is NXFFQRNRHWQDNK-ICFOKQHNSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-24-14-17(15-28)21(29)13-18(24)7-8-20-22(24)26-23(16-9-11-25-12-10-16)27(20)19-5-3-2-4-6-19/h2-6,9-12,15,18,28H,7-8,13-14H2,1H3/b17-15-.
What are the key properties of (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one has a molecular weight of 385.47 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is sourced from PubChem (CID 145138867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).