(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C25H28N2O3 — CID 45255548

IUPAC(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H28N2O3/c1-30-21-12-10-18(11-13-21)16-26-24(28)22-9-5-8-20-14-15-27(25(29)23(20)22)17-19-6-3-2-4-7-19/h2-8,10-13,20,22-23H,9,14-17H2,1H3,(H,26,28)/t20-,22-,23+/m0/s1
InChIKeyXESYTPPBFZMXFG-ACIOBRDBSA-N
MW404.51 g/mol
LogP3.55
Rot. Bonds6

About (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 45255548) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID45255548
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C25H28N2O3/c1-30-21-12-10-18(11-13-21)16-26-24(28)22-9-5-8-20-14-15-27(25(29)23(20)22)17-19-6-3-2-4-7-19/h2-8,10-13,20,22-23H,9,14-17H2,1H3,(H,26,28)/t20-,22-,23+/m0/s1
InChIKeyXESYTPPBFZMXFG-ACIOBRDBSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
(4aS,8R,8aS)-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529023
(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 70839842
2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 68572538
(4aR,8R,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 59529031
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
[(1R)-1-phenylprop-2-ynyl] (4aS,8R,8aS)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 53307028
(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 46178711
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562
(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 89019563
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 45255548) is (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is COc1ccc(CNC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is XESYTPPBFZMXFG-ACIOBRDBSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-30-21-12-10-18(11-13-21)16-26-24(28)22-9-5-8-20-14-15-27(25(29)23(20)22)17-19-6-3-2-4-7-19/h2-8,10-13,20,22-23H,9,14-17H2,1H3,(H,26,28)/t20-,22-,23+/m0/s1.
What are the key properties of (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 45255548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).