(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H27BrN2O4S — CID 94850484

IUPAC(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(Br)cc1C)[C@@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C27H27BrN2O4S/c1-15-12-17(28)8-11-21(15)29-26(31)24-19-13-22(33-3)23(34-4)14-20(19)27(32)30(2)25(24)16-6-9-18(35-5)10-7-16/h6-14,24-25H,1-5H3,(H,29,31)/t24-,25+/m0/s1
InChIKeySGHZMWVRQVJTKF-LOSJGSFVSA-N
MW555.49 g/mol
LogP6.05
Rot. Bonds6

About (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 94850484) has the molecular formula C27H27BrN2O4S and a molecular weight of 555.49 g/mol. Its IUPAC name is (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID94850484
Molecular FormulaC27H27BrN2O4S
Molecular Weight555.49 g/mol
Exact Mass554.09
IUPAC Name(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(Br)cc1C)[C@@H](c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C27H27BrN2O4S/c1-15-12-17(28)8-11-21(15)29-26(31)24-19-13-22(33-3)23(34-4)14-20(19)27(32)30(2)25(24)16-6-9-18(35-5)10-7-16/h6-14,24-25H,1-5H3,(H,29,31)/t24-,25+/m0/s1
InChIKeySGHZMWVRQVJTKF-LOSJGSFVSA-N
XLogP6.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995158
(3S,4S)-N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186646
N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22423362
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46506271
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-(2-methoxy-5-methylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4159110
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3574437
(3R,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186651
(3S,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186649
6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891
(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 129419613

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 94850484) is (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(Br)cc1C)[C@@H](c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SGHZMWVRQVJTKF-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H27BrN2O4S/c1-15-12-17(28)8-11-21(15)29-26(31)24-19-13-22(33-3)23(34-4)14-20(19)27(32)30(2)25(24)16-6-9-18(35-5)10-7-16/h6-14,24-25H,1-5H3,(H,29,31)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 555.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 94850484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).