(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C23H26N6O — CID 163442958

IUPAC(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILESCC1=C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C23H26N6O/c1-13-8-6-7-9-16(13)21-24-20-18(29(21)22-25-27-28(5)26-22)11-10-17-15(3)19(30)14(2)12-23(17,20)4/h6-9,12,15,17H,10-11H2,1-5H3/t15-,17-,23-/m0/s1
InChIKeyBACROVZHQIOTNF-YGJVYZRNSA-N
MW402.50 g/mol
LogP3.36
Rot. Bonds2

About (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 163442958) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID163442958
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILESCC1=C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C23H26N6O/c1-13-8-6-7-9-16(13)21-24-20-18(29(21)22-25-27-28(5)26-22)11-10-17-15(3)19(30)14(2)12-23(17,20)4/h6-9,12,15,17H,10-11H2,1-5H3/t15-,17-,23-/m0/s1
InChIKeyBACROVZHQIOTNF-YGJVYZRNSA-N
XLogP3.36
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 163442958) is (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is CC1=C[C@]2(C)c3nc(-c4ccccc4C)n(-c4nnn(C)n4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is BACROVZHQIOTNF-YGJVYZRNSA-N. The full InChI is InChI=1S/C23H26N6O/c1-13-8-6-7-9-16(13)21-24-20-18(29(21)22-25-27-28(5)26-22)11-10-17-15(3)19(30)14(2)12-23(17,20)4/h6-9,12,15,17H,10-11H2,1-5H3/t15-,17-,23-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 402.50 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,8,9a-trimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 163442958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).