(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C23H24N2O3 — CID 59529035

IUPAC(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C23H24N2O3/c1-28-19-12-10-17(11-13-19)24-22(26)20-9-5-6-16-14-15-25(23(27)21(16)20)18-7-3-2-4-8-18/h2-8,10-13,16,20-21H,9,14-15H2,1H3,(H,24,26)/t16-,20-,21+/m0/s1
InChIKeyQXISHGIDAJFBRH-ORYQWCPZSA-N
MW376.46 g/mol
LogP3.88
Rot. Bonds4

About (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 59529035) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID59529035
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C23H24N2O3/c1-28-19-12-10-17(11-13-19)24-22(26)20-9-5-6-16-14-15-25(23(27)21(16)20)18-7-3-2-4-8-18/h2-8,10-13,16,20-21H,9,14-15H2,1H3,(H,24,26)/t16-,20-,21+/m0/s1
InChIKeyQXISHGIDAJFBRH-ORYQWCPZSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255930
(4aR,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255548
(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 70839842
4-methoxy-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234404
N-(4-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138442
(3S)-1-(4-methoxyphenyl)-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 40666345
(1R,6S)-N-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 728952
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
(2S,3R)-N-(4-methoxyphenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 29132160
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
CID 42651543
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
2-amino-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 64816977

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 59529035) is (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is COc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is QXISHGIDAJFBRH-ORYQWCPZSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-28-19-12-10-17(11-13-19)24-22(26)20-9-5-6-16-14-15-25(23(27)21(16)20)18-7-3-2-4-8-18/h2-8,10-13,16,20-21H,9,14-15H2,1H3,(H,24,26)/t16-,20-,21+/m0/s1.
What are the key properties of (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 59529035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).