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

C24H26N2O3 — CID 24747376

IUPAC(4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccccc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C24H26N2O3/c1-29-20-12-10-19(11-13-20)25-23(27)21-9-5-8-18-14-15-26(24(28)22(18)21)16-17-6-3-2-4-7-17/h2-8,10-13,18,21-22H,9,14-16H2,1H3,(H,25,27)/t18-,21-,22+/m1/s1
InChIKeyKKGBTCOOCSRKEY-QIJUGHKUSA-N
MW390.48 g/mol
LogP3.87
Rot. Bonds5

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

(4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747376) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747376
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccccc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C24H26N2O3/c1-29-20-12-10-19(11-13-20)25-23(27)21-9-5-8-18-14-15-26(24(28)22(18)21)16-17-6-3-2-4-7-17/h2-8,10-13,18,21-22H,9,14-16H2,1H3,(H,25,27)/t18-,21-,22+/m1/s1
InChIKeyKKGBTCOOCSRKEY-QIJUGHKUSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747376) is (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is COc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(Cc4ccccc4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is KKGBTCOOCSRKEY-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-29-20-12-10-19(11-13-20)25-23(27)21-9-5-8-18-14-15-26(24(28)22(18)21)16-17-6-3-2-4-7-17/h2-8,10-13,18,21-22H,9,14-16H2,1H3,(H,25,27)/t18-,21-,22+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).