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

C29H25N5O — CID 122496317

IUPAC(5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C29H25N5O/c1-19-24-13-14-25-27(29(24,15-20(16-30)26(19)35)22-9-5-3-6-10-22)32-28(21-17-31-33(2)18-21)34(25)23-11-7-4-8-12-23/h3-12,15,17-19,24H,13-14H2,1-2H3/t19-,24-,29+/m0/s1
InChIKeyCOMMVRRTMUEGIH-OGWZEYOOSA-N
MW459.55 g/mol
LogP4.79
Rot. Bonds3

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

(5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496317) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496317
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name(5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C29H25N5O/c1-19-24-13-14-25-27(29(24,15-20(16-30)26(19)35)22-9-5-3-6-10-22)32-28(21-17-31-33(2)18-21)34(25)23-11-7-4-8-12-23/h3-12,15,17-19,24H,13-14H2,1-2H3/t19-,24-,29+/m0/s1
InChIKeyCOMMVRRTMUEGIH-OGWZEYOOSA-N
XLogP4.79
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496317) is (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is COMMVRRTMUEGIH-OGWZEYOOSA-N. The full InChI is InChI=1S/C29H25N5O/c1-19-24-13-14-25-27(29(24,15-20(16-30)26(19)35)22-9-5-3-6-10-22)32-28(21-17-31-33(2)18-21)34(25)23-11-7-4-8-12-23/h3-12,15,17-19,24H,13-14H2,1-2H3/t19-,24-,29+/m0/s1.
What are the key properties of (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).