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

C23H23N7O — CID 122496354

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1ccccc1-c1nc2c(n1-c1nnn(C)n1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C23H23N7O/c1-13-7-5-6-8-16(13)21-25-20-18(30(21)22-26-28-29(4)27-22)10-9-17-14(2)19(31)15(12-24)11-23(17,20)3/h5-8,11,14,17H,9-10H2,1-4H3/t14-,17-,23-/m0/s1
InChIKeyWRCVRGHMAJEIFC-GJYADEQXSA-N
MW413.49 g/mol
LogP2.86
Rot. Bonds2

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

(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496354) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496354
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1ccccc1-c1nc2c(n1-c1nnn(C)n1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C23H23N7O/c1-13-7-5-6-8-16(13)21-25-20-18(30(21)22-26-28-29(4)27-22)10-9-17-14(2)19(31)15(12-24)11-23(17,20)3/h5-8,11,14,17H,9-10H2,1-4H3/t14-,17-,23-/m0/s1
InChIKeyWRCVRGHMAJEIFC-GJYADEQXSA-N
XLogP2.86
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-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-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496354) is (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1ccccc1-c1nc2c(n1-c1nnn(C)n1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is WRCVRGHMAJEIFC-GJYADEQXSA-N. The full InChI is InChI=1S/C23H23N7O/c1-13-7-5-6-8-16(13)21-25-20-18(30(21)22-26-28-29(4)27-22)10-9-17-14(2)19(31)15(12-24)11-23(17,20)3/h5-8,11,14,17H,9-10H2,1-4H3/t14-,17-,23-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 413.49 g/mol, XLogP of 2.86, 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-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).