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

C27H27BrN2O4S — CID 15995158

IUPACN-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(C)cc1Br)C(c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C27H27BrN2O4S/c1-15-6-11-21(20(28)12-15)29-26(31)24-18-13-22(33-3)23(34-4)14-19(18)27(32)30(2)25(24)16-7-9-17(35-5)10-8-16/h6-14,24-25H,1-5H3,(H,29,31)
InChIKeyZARLCGRZGOGJSW-UHFFFAOYSA-N
MW555.49 g/mol
LogP6.05
Rot. Bonds6

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

N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15995158) has the molecular formula C27H27BrN2O4S and a molecular weight of 555.49 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15995158
Molecular FormulaC27H27BrN2O4S
Molecular Weight555.49 g/mol
Exact Mass554.09
IUPAC NameN-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(C)cc1Br)C(c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C27H27BrN2O4S/c1-15-6-11-21(20(28)12-15)29-26(31)24-18-13-22(33-3)23(34-4)14-19(18)27(32)30(2)25(24)16-7-9-17(35-5)10-8-16/h6-14,24-25H,1-5H3,(H,29,31)
InChIKeyZARLCGRZGOGJSW-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 15995158) is N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccc(C)cc1Br)C(c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZARLCGRZGOGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4S/c1-15-6-11-21(20(28)12-15)29-26(31)24-18-13-22(33-3)23(34-4)14-19(18)27(32)30(2)25(24)16-7-9-17(35-5)10-8-16/h6-14,24-25H,1-5H3,(H,29,31).
What are the key properties of N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2-bromo-4-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 N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15995158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).