(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C26H26N2O2 — CID 95089590

IUPAC(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCCc1cccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H26N2O2/c1-3-19-12-9-14-22(16-19)28-24(29)23-15-8-7-13-21(23)17-26(28,2)25(30)27-18-20-10-5-4-6-11-20/h4-16H,3,17-18H2,1-2H3,(H,27,30)/t26-/m0/s1
InChIKeyKREPAYYLJNQYKC-SANMLTNESA-N
MW398.51 g/mol
LogP4.53
Rot. Bonds5

About (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089590) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID95089590
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCCc1cccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H26N2O2/c1-3-19-12-9-14-22(16-19)28-24(29)23-15-8-7-13-21(23)17-26(28,2)25(30)27-18-20-10-5-4-6-11-20/h4-16H,3,17-18H2,1-2H3,(H,27,30)/t26-/m0/s1
InChIKeyKREPAYYLJNQYKC-SANMLTNESA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120692
methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 95089486
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120630
(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93075918
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 53120677
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089590) is (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is CCc1cccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is KREPAYYLJNQYKC-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-19-12-9-14-22(16-19)28-24(29)23-15-8-7-13-21(23)17-26(28,2)25(30)27-18-20-10-5-4-6-11-20/h4-16H,3,17-18H2,1-2H3,(H,27,30)/t26-/m0/s1.
What are the key properties of (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).