N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H34N2O6S — CID 46506271

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C30H34N2O6S/c1-32-28(19-8-10-20(39-6)11-9-19)27(21-16-25(37-4)26(38-5)17-22(21)30(32)34)29(33)31-14-13-18-7-12-23(35-2)24(15-18)36-3/h7-12,15-17,27-28H,13-14H2,1-6H3,(H,31,33)
InChIKeyHDDOVTNZCRNUMQ-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.71
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46506271) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46506271
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C30H34N2O6S/c1-32-28(19-8-10-20(39-6)11-9-19)27(21-16-25(37-4)26(38-5)17-22(21)30(32)34)29(33)31-14-13-18-7-12-23(35-2)24(15-18)36-3/h7-12,15-17,27-28H,13-14H2,1-6H3,(H,31,33)
InChIKeyHDDOVTNZCRNUMQ-UHFFFAOYSA-N
XLogP4.71
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161
N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46506275
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-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850484
N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22423362
(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653880
(3R,4R)-N-benzyl-6,7-dimethoxy-N,2-dimethyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654863
N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5127338
(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653860
(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
(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 46506271) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(CCNC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2ccc(SC)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HDDOVTNZCRNUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-32-28(19-8-10-20(39-6)11-9-19)27(21-16-25(37-4)26(38-5)17-22(21)30(32)34)29(33)31-14-13-18-7-12-23(35-2)24(15-18)36-3/h7-12,15-17,27-28H,13-14H2,1-6H3,(H,31,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).