(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

C27H28N2O2 — CID 95089382

IUPAC(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1cc(C)cc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H28N2O2/c1-18-13-19(2)15-23(14-18)29-25(30)24-12-8-7-10-21(24)16-27(29,4)26(31)28-17-22-11-6-5-9-20(22)3/h5-15H,16-17H2,1-4H3,(H,28,31)/t27-/m0/s1
InChIKeyQPKSLAVNALJOBU-MHZLTWQESA-N
MW412.53 g/mol
LogP4.89
Rot. Bonds4

About (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089382) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID95089382
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1cc(C)cc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H28N2O2/c1-18-13-19(2)15-23(14-18)29-25(30)24-12-8-7-10-21(24)16-27(29,4)26(31)28-17-22-11-6-5-9-20(22)3/h5-15H,16-17H2,1-4H3,(H,28,31)/t27-/m0/s1
InChIKeyQPKSLAVNALJOBU-MHZLTWQESA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089437
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 53120677
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089425
N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120692
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
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-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120656
(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089385
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089382) is (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is Cc1cc(C)cc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2C)c1.
What is the InChIKey of (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is QPKSLAVNALJOBU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18-13-19(2)15-23(14-18)29-25(30)24-12-8-7-10-21(24)16-27(29,4)26(31)28-17-22-11-6-5-9-20(22)3/h5-15H,16-17H2,1-4H3,(H,28,31)/t27-/m0/s1.
What are the key properties of (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).