(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

C29H28N4O2 — CID 134487339

IUPAC(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESC[C@@H]1C(=O)C(C=O)C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C29H28N4O2/c1-19-24-13-14-25-27(29(24,15-20(18-34)26(19)35)22-9-5-3-6-10-22)31-28(21-16-30-32(2)17-21)33(25)23-11-7-4-8-12-23/h3-12,16-20,24H,13-15H2,1-2H3/t19-,20?,24-,29+/m0/s1
InChIKeyHDMJVFOMGCGHJG-UKBHVASGSA-N
MW464.57 g/mol
LogP4.55
Rot. Bonds4

About (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (PubChem CID 134487339) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.

Molecular Properties

Compound Name(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
PubChem CID134487339
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESC[C@@H]1C(=O)C(C=O)C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C29H28N4O2/c1-19-24-13-14-25-27(29(24,15-20(18-34)26(19)35)22-9-5-3-6-10-22)31-28(21-16-30-32(2)17-21)33(25)23-11-7-4-8-12-23/h3-12,16-20,24H,13-15H2,1-2H3/t19-,20?,24-,29+/m0/s1
InChIKeyHDMJVFOMGCGHJG-UKBHVASGSA-N
XLogP4.55
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The IUPAC name of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (CID 134487339) is (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.
What is the SMILES notation for (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The canonical SMILES for (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is C[C@@H]1C(=O)C(C=O)C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The InChIKey is HDMJVFOMGCGHJG-UKBHVASGSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-19-24-13-14-25-27(29(24,15-20(18-34)26(19)35)22-9-5-3-6-10-22)31-28(21-16-30-32(2)17-21)33(25)23-11-7-4-8-12-23/h3-12,16-20,24H,13-15H2,1-2H3/t19-,20?,24-,29+/m0/s1.
What are the key properties of (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde has a molecular weight of 464.57 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is sourced from PubChem (CID 134487339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).