(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

C29H32N2O3 — CID 145138847

IUPAC(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESC[C@@H]1C(=O)C(C=O)C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CCC12
InChIInChI=1S/C29H32N2O3/c1-20-24-13-14-25-28(29(24,2)17-22(18-32)27(20)33)30-26(31(25)23-11-7-4-8-12-23)15-16-34-19-21-9-5-3-6-10-21/h3-12,18,20,22,24H,13-17,19H2,1-2H3/t20-,22?,24?,29-/m0/s1
InChIKeyUJNQYEMICNHYEJ-ZIBLFBOVSA-N
MW456.59 g/mol
LogP4.88
Rot. Bonds7

About (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (PubChem CID 145138847) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.

Molecular Properties

Compound Name(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
PubChem CID145138847
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESC[C@@H]1C(=O)C(C=O)C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CCC12
InChIInChI=1S/C29H32N2O3/c1-20-24-13-14-25-28(29(24,2)17-22(18-32)27(20)33)30-26(31(25)23-11-7-4-8-12-23)15-16-34-19-21-9-5-3-6-10-21/h3-12,18,20,22,24H,13-17,19H2,1-2H3/t20-,22?,24?,29-/m0/s1
InChIKeyUJNQYEMICNHYEJ-ZIBLFBOVSA-N
XLogP4.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The IUPAC name of (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (CID 145138847) is (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.
What is the SMILES notation for (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The canonical SMILES for (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is C[C@@H]1C(=O)C(C=O)C[C@]2(C)c3nc(CCOCc4ccccc4)n(-c4ccccc4)c3CCC12.
What is the InChIKey of (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The InChIKey is UJNQYEMICNHYEJ-ZIBLFBOVSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20-24-13-14-25-28(29(24,2)17-22(18-32)27(20)33)30-26(31(25)23-11-7-4-8-12-23)15-16-34-19-21-9-5-3-6-10-21/h3-12,18,20,22,24H,13-17,19H2,1-2H3/t20-,22?,24?,29-/m0/s1.
What are the key properties of (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
(6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde has a molecular weight of 456.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(2-phenylmethoxyethyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is sourced from PubChem (CID 145138847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).