(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide

C26H26N2O3S — CID 95089370

IUPAC(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H26N2O3S/c1-26(25(30)27-17-18-8-12-21(31-2)13-9-18)16-19-6-4-5-7-23(19)24(29)28(26)20-10-14-22(32-3)15-11-20/h4-15H,16-17H2,1-3H3,(H,27,30)/t26-/m1/s1
InChIKeyHRLVDFZYYVZHTP-AREMUKBSSA-N
MW446.57 g/mol
LogP4.70
Rot. Bonds6

About (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide

(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089370) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID95089370
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H26N2O3S/c1-26(25(30)27-17-18-8-12-21(31-2)13-9-18)16-19-6-4-5-7-23(19)24(29)28(26)20-10-14-22(32-3)15-11-20/h4-15H,16-17H2,1-3H3,(H,27,30)/t26-/m1/s1
InChIKeyHRLVDFZYYVZHTP-AREMUKBSSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93075918
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
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
CID 95089364
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590
N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089370) is (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(SC)cc2)cc1.
What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is HRLVDFZYYVZHTP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-26(25(30)27-17-18-8-12-21(31-2)13-9-18)16-19-6-4-5-7-23(19)24(29)28(26)20-10-14-22(32-3)15-11-20/h4-15H,16-17H2,1-3H3,(H,27,30)/t26-/m1/s1.
What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).