(5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

C19H24N8O — CID 134486071

IUPAC(5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@@H]12
InChIInChI=1S/C19H24N8O/c1-11-13-5-6-14-16(19(13,2)8-7-15(11)28)21-17(12-9-20-25(3)10-12)27(14)18-22-24-26(4)23-18/h9-11,13H,5-8H2,1-4H3/t11-,13-,19-/m0/s1
InChIKeyQMRIUOYOEAIUIQ-BLWXERESSA-N
MW380.46 g/mol
LogP1.62
Rot. Bonds2

About (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 134486071) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID134486071
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name(5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@@H]12
InChIInChI=1S/C19H24N8O/c1-11-13-5-6-14-16(19(13,2)8-7-15(11)28)21-17(12-9-20-25(3)10-12)27(14)18-22-24-26(4)23-18/h9-11,13H,5-8H2,1-4H3/t11-,13-,19-/m0/s1
InChIKeyQMRIUOYOEAIUIQ-BLWXERESSA-N
XLogP1.62
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 134486071) is (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is C[C@@H]1C(=O)CC[C@]2(C)c3nc(-c4cnn(C)c4)n(-c4nnn(C)n4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is QMRIUOYOEAIUIQ-BLWXERESSA-N. The full InChI is InChI=1S/C19H24N8O/c1-11-13-5-6-14-16(19(13,2)8-7-15(11)28)21-17(12-9-20-25(3)10-12)27(14)18-22-24-26(4)23-18/h9-11,13H,5-8H2,1-4H3/t11-,13-,19-/m0/s1.
What are the key properties of (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 380.46 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 134486071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).