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

C25H22N4O — CID 122496358

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C25H22N4O/c1-16-20-8-9-21-23(25(20,2)14-18(15-26)22(16)30)28-24(17-10-12-27-13-11-17)29(21)19-6-4-3-5-7-19/h3-7,10-14,16,20H,8-9H2,1-2H3/t16-,20-,25-/m0/s1
InChIKeyYCDRBMNLCNWUMA-BLRRAGTOSA-N
MW394.48 g/mol
LogP4.42
Rot. Bonds2

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

(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496358) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496358
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C25H22N4O/c1-16-20-8-9-21-23(25(20,2)14-18(15-26)22(16)30)28-24(17-10-12-27-13-11-17)29(21)19-6-4-3-5-7-19/h3-7,10-14,16,20H,8-9H2,1-2H3/t16-,20-,25-/m0/s1
InChIKeyYCDRBMNLCNWUMA-BLRRAGTOSA-N
XLogP4.42
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496358) is (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is YCDRBMNLCNWUMA-BLRRAGTOSA-N. The full InChI is InChI=1S/C25H22N4O/c1-16-20-8-9-21-23(25(20,2)14-18(15-26)22(16)30)28-24(17-10-12-27-13-11-17)29(21)19-6-4-3-5-7-19/h3-7,10-14,16,20H,8-9H2,1-2H3/t16-,20-,25-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 394.48 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).