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

C22H23N3O2 — CID 122496332

IUPAC(5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C22H23N3O2/c1-14-17-8-9-18-21(22(17,2)12-15(13-23)20(14)27)24-19(10-11-26)25(18)16-6-4-3-5-7-16/h3-7,12,14,17,26H,8-11H2,1-2H3/t14-,17-,22-/m0/s1
InChIKeyXKIJRZKPPVTITE-JKXTWKSPSA-N
MW361.45 g/mol
LogP2.90
Rot. Bonds3

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

(5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496332) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496332
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C22H23N3O2/c1-14-17-8-9-18-21(22(17,2)12-15(13-23)20(14)27)24-19(10-11-26)25(18)16-6-4-3-5-7-16/h3-7,12,14,17,26H,8-11H2,1-2H3/t14-,17-,22-/m0/s1
InChIKeyXKIJRZKPPVTITE-JKXTWKSPSA-N
XLogP2.90
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496332) is (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(CCO)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is XKIJRZKPPVTITE-JKXTWKSPSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-17-8-9-18-21(22(17,2)12-15(13-23)20(14)27)24-19(10-11-26)25(18)16-6-4-3-5-7-16/h3-7,12,14,17,26H,8-11H2,1-2H3/t14-,17-,22-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2-(2-hydroxyethyl)-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).