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

C18H20N2O2 — CID 45255930

IUPAC(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESC=CNC(=O)[C@H]1CC=C[C@H]2CCN(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C18H20N2O2/c1-2-19-17(21)15-10-6-7-13-11-12-20(18(22)16(13)15)14-8-4-3-5-9-14/h2-9,13,15-16H,1,10-12H2,(H,19,21)/t13-,15-,16+/m0/s1
InChIKeyHNFZHCUJHDFVCH-CWRNSKLLSA-N
MW296.37 g/mol
LogP2.49
Rot. Bonds3

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

(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 45255930) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID45255930
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESC=CNC(=O)[C@H]1CC=C[C@H]2CCN(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C18H20N2O2/c1-2-19-17(21)15-10-6-7-13-11-12-20(18(22)16(13)15)14-8-4-3-5-9-14/h2-9,13,15-16H,1,10-12H2,(H,19,21)/t13-,15-,16+/m0/s1
InChIKeyHNFZHCUJHDFVCH-CWRNSKLLSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide with MolForge

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Related Compounds

(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 59529035
(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,8S,8aR)-2-benzyl-N-[(4-methoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255548
(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255739
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
4-phenyl-4-azatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 172820140
(4aS,8R,8aS)-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529023
(3R)-3-[(E,1R)-1-hydroxybut-2-enyl]-1-phenylpyrrolidin-2-one
CID 129411928
3-fluoro-1-phenylpyrrolidin-2-one
CID 157010734
[(1R)-1-phenylprop-2-ynyl] (4aS,8R,8aS)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 53307028
(3R)-N-(2-methoxyethyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 92750576

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 45255930) is (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is C=CNC(=O)[C@H]1CC=C[C@H]2CCN(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is HNFZHCUJHDFVCH-CWRNSKLLSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-19-17(21)15-10-6-7-13-11-12-20(18(22)16(13)15)14-8-4-3-5-9-14/h2-9,13,15-16H,1,10-12H2,(H,19,21)/t13-,15-,16+/m0/s1.
What are the key properties of (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 45255930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).