(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C24H25ClN2O2 — CID 70839842

IUPAC(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CC=CC3CCN(c4ccccc4)C(=O)C32)cc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-16-10-11-17(14-21(16)25)15-26-23(28)20-9-5-6-18-12-13-27(24(29)22(18)20)19-7-3-2-4-8-19/h2-8,10-11,14,18,20,22H,9,12-13,15H2,1H3,(H,26,28)/t18?,20-,22?/m0/s1
InChIKeyKUPWTKUNPHBNRJ-JGBTYHIZSA-N
MW408.93 g/mol
LogP4.51
Rot. Bonds4

About (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 70839842) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID70839842
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CC=CC3CCN(c4ccccc4)C(=O)C32)cc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-16-10-11-17(14-21(16)25)15-26-23(28)20-9-5-6-18-12-13-27(24(29)22(18)20)19-7-3-2-4-8-19/h2-8,10-11,14,18,20,22H,9,12-13,15H2,1H3,(H,26,28)/t18?,20-,22?/m0/s1
InChIKeyKUPWTKUNPHBNRJ-JGBTYHIZSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255930
(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 59529035
(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 70839743
N'-[(9S)-2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 10254376
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 92725760
(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
2-oxo-1-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 20964223
1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 46048595
N-benzyl-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46048610
(3R)-1-(4-ethylphenyl)-N-[(2-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 95056101
(3R)-1-(3-chloro-4-methylphenyl)-2-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 92985896

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 70839842) is (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is Cc1ccc(CNC(=O)[C@H]2CC=CC3CCN(c4ccccc4)C(=O)C32)cc1Cl.
What is the InChIKey of (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is KUPWTKUNPHBNRJ-JGBTYHIZSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-16-10-11-17(14-21(16)25)15-26-23(28)20-9-5-6-18-12-13-27(24(29)22(18)20)19-7-3-2-4-8-19/h2-8,10-11,14,18,20,22H,9,12-13,15H2,1H3,(H,26,28)/t18?,20-,22?/m0/s1.
What are the key properties of (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 408.93 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(3-chloro-4-methylphenyl)methyl]-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 70839842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).