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

C22H21N7O — CID 122496306

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@@H]12
InChIInChI=1S/C22H21N7O/c1-13-16-9-10-17-19(22(16,2)11-15(12-23)18(13)30)24-20(14-7-5-4-6-8-14)29(17)21-25-27-28(3)26-21/h4-8,11,13,16H,9-10H2,1-3H3/t13-,16-,22-/m0/s1
InChIKeyTVBPUXGHUSYBHR-ODIUBACGSA-N
MW399.46 g/mol
LogP2.55
Rot. Bonds2

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

(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496306) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496306
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@@H]12
InChIInChI=1S/C22H21N7O/c1-13-16-9-10-17-19(22(16,2)11-15(12-23)18(13)30)24-20(14-7-5-4-6-8-14)29(17)21-25-27-28(3)26-21/h4-8,11,13,16H,9-10H2,1-3H3/t13-,16-,22-/m0/s1
InChIKeyTVBPUXGHUSYBHR-ODIUBACGSA-N
XLogP2.55
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-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)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496306) is (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4ccccc4)n(-c4nnn(C)n4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is TVBPUXGHUSYBHR-ODIUBACGSA-N. The full InChI is InChI=1S/C22H21N7O/c1-13-16-9-10-17-19(22(16,2)11-15(12-23)18(13)30)24-20(14-7-5-4-6-8-14)29(17)21-25-27-28(3)26-21/h4-8,11,13,16H,9-10H2,1-3H3/t13-,16-,22-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 399.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).