(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C20H21N9O — CID 122496356

IUPAC(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@@H]12
InChIInChI=1S/C20H21N9O/c1-11-14-5-6-15-17(20(14,2)7-12(8-21)16(11)30)23-18(13-9-22-27(3)10-13)29(15)19-24-26-28(4)25-19/h7,9-11,14H,5-6H2,1-4H3/t11-,14-,20-/m0/s1
InChIKeyVTEOTIXNPQGGMQ-YZIJFISFSA-N
MW403.45 g/mol
LogP1.29
Rot. Bonds2

About (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496356) has the molecular formula C20H21N9O and a molecular weight of 403.45 g/mol. Its IUPAC name is (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496356
Molecular FormulaC20H21N9O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@@H]12
InChIInChI=1S/C20H21N9O/c1-11-14-5-6-15-17(20(14,2)7-12(8-21)16(11)30)23-18(13-9-22-27(3)10-13)29(15)19-24-26-28(4)25-19/h7,9-11,14H,5-6H2,1-4H3/t11-,14-,20-/m0/s1
InChIKeyVTEOTIXNPQGGMQ-YZIJFISFSA-N
XLogP1.29
TPSA120.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496356) is (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is VTEOTIXNPQGGMQ-YZIJFISFSA-N. The full InChI is InChI=1S/C20H21N9O/c1-11-14-5-6-15-17(20(14,2)7-12(8-21)16(11)30)23-18(13-9-22-27(3)10-13)29(15)19-24-26-28(4)25-19/h7,9-11,14H,5-6H2,1-4H3/t11-,14-,20-/m0/s1.
What are the key properties of (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 403.45 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).