(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C29H26N6O — CID 148633211

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cnn(C)c4)c3CC[C@H]12
InChIInChI=1S/C29H26N6O/c1-18-24-7-8-25-27(29(24,2)14-22(15-30)26(18)36)33-28(35(25)23-16-32-34(3)17-23)21-6-4-5-20(13-21)19-9-11-31-12-10-19/h4-6,9-14,16-18,24H,7-8H2,1-3H3/t18-,24-,29-/m1/s1
InChIKeyNIOCKDCEZIKOJD-QIYJARMZSA-N
MW474.57 g/mol
LogP4.82
Rot. Bonds3

About (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 148633211) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID148633211
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cnn(C)c4)c3CC[C@H]12
InChIInChI=1S/C29H26N6O/c1-18-24-7-8-25-27(29(24,2)14-22(15-30)26(18)36)33-28(35(25)23-16-32-34(3)17-23)21-6-4-5-20(13-21)19-9-11-31-12-10-19/h4-6,9-14,16-18,24H,7-8H2,1-3H3/t18-,24-,29-/m1/s1
InChIKeyNIOCKDCEZIKOJD-QIYJARMZSA-N
XLogP4.82
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 148633211) is (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cnn(C)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is NIOCKDCEZIKOJD-QIYJARMZSA-N. The full InChI is InChI=1S/C29H26N6O/c1-18-24-7-8-25-27(29(24,2)14-22(15-30)26(18)36)33-28(35(25)23-16-32-34(3)17-23)21-6-4-5-20(13-21)19-9-11-31-12-10-19/h4-6,9-14,16-18,24H,7-8H2,1-3H3/t18-,24-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 474.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 148633211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).