(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one

C18H18N2O2 — CID 59995813

IUPAC(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
SMILESO=C(c1ccccc1)c1ccc(=O)n2c1N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C18H18N2O2/c21-16-11-10-13(17(22)12-6-2-1-3-7-12)18-19-14-8-4-5-9-15(14)20(16)18/h1-3,6-7,10-11,14-15,19H,4-5,8-9H2/t14-,15+/m1/s1
InChIKeyUDJGLQMLWAXIRO-CABCVRRESA-N
MW294.35 g/mol
LogP2.99
Rot. Bonds2

About (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one

(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one (PubChem CID 59995813) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
PubChem CID59995813
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one
SMILESO=C(c1ccccc1)c1ccc(=O)n2c1N[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C18H18N2O2/c21-16-11-10-13(17(22)12-6-2-1-3-7-12)18-19-14-8-4-5-9-15(14)20(16)18/h1-3,6-7,10-11,14-15,19H,4-5,8-9H2/t14-,15+/m1/s1
InChIKeyUDJGLQMLWAXIRO-CABCVRRESA-N
XLogP2.99
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
The IUPAC name of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one (CID 59995813) is (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
The canonical SMILES for (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one is O=C(c1ccccc1)c1ccc(=O)n2c1N[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
The InChIKey is UDJGLQMLWAXIRO-CABCVRRESA-N. The full InChI is InChI=1S/C18H18N2O2/c21-16-11-10-13(17(22)12-6-2-1-3-7-12)18-19-14-8-4-5-9-15(14)20(16)18/h1-3,6-7,10-11,14-15,19H,4-5,8-9H2/t14-,15+/m1/s1.
What are the key properties of (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one?
(5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one has a molecular weight of 294.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-benzoyl-5a,6,7,8,9,9a-hexahydro-5H-pyrido[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 59995813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).