(4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C23H24N2O2 — CID 24747596

IUPAC(4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H24N2O2/c26-22(24-19-11-5-2-6-12-19)20-13-7-10-18-14-15-25(23(27)21(18)20)16-17-8-3-1-4-9-17/h1-12,18,20-21H,13-16H2,(H,24,26)/t18-,20-,21+/m1/s1
InChIKeyGLUZLFQIKXZADR-NRSPTQNISA-N
MW360.46 g/mol
LogP3.87
Rot. Bonds4

About (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747596) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747596
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H24N2O2/c26-22(24-19-11-5-2-6-12-19)20-13-7-10-18-14-15-25(23(27)21(18)20)16-17-8-3-1-4-9-17/h1-12,18,20-21H,13-16H2,(H,24,26)/t18-,20-,21+/m1/s1
InChIKeyGLUZLFQIKXZADR-NRSPTQNISA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747596) is (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is GLUZLFQIKXZADR-NRSPTQNISA-N. The full InChI is InChI=1S/C23H24N2O2/c26-22(24-19-11-5-2-6-12-19)20-13-7-10-18-14-15-25(23(27)21(18)20)16-17-8-3-1-4-9-17/h1-12,18,20-21H,13-16H2,(H,24,26)/t18-,20-,21+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-benzyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).