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

C18H24N4O — CID 134486062

IUPAC(5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESCc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)CC[C@]21C
InChIInChI=1S/C18H24N4O/c1-11-14-5-6-15-17(18(14,3)8-7-16(11)23)20-12(2)22(15)13-9-19-21(4)10-13/h9-11,14H,5-8H2,1-4H3/t11-,14-,18-/m0/s1
InChIKeyYNUMCGCNIWZXOA-MIUNTBIASA-N
MW312.42 g/mol
LogP2.73
Rot. Bonds1

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

(5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (PubChem CID 134486062) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
PubChem CID134486062
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
SMILESCc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)CC[C@]21C
InChIInChI=1S/C18H24N4O/c1-11-14-5-6-15-17(18(14,3)8-7-16(11)23)20-12(2)22(15)13-9-19-21(4)10-13/h9-11,14H,5-8H2,1-4H3/t11-,14-,18-/m0/s1
InChIKeyYNUMCGCNIWZXOA-MIUNTBIASA-N
XLogP2.73
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-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)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one (CID 134486062) is (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is Cc1nc2c(n1-c1cnn(C)c1)CC[C@H]1[C@H](C)C(=O)CC[C@]21C.
What is the InChIKey of (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
The InChIKey is YNUMCGCNIWZXOA-MIUNTBIASA-N. The full InChI is InChI=1S/C18H24N4O/c1-11-14-5-6-15-17(18(14,3)8-7-16(11)23)20-12(2)22(15)13-9-19-21(4)10-13/h9-11,14H,5-8H2,1-4H3/t11-,14-,18-/m0/s1.
What are the key properties of (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one has a molecular weight of 312.42 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 134486062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).