6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C24H28N2O5 — CID 3242179

IUPAC6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C24H28N2O5/c1-25-22(15-7-9-16(29-2)10-8-15)21(24(28)26-11-5-6-12-26)17-13-19(30-3)20(31-4)14-18(17)23(25)27/h7-10,13-14,21-22H,5-6,11-12H2,1-4H3
InChIKeyOJQJAEIHZJMWCM-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.25
Rot. Bonds5

About 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 3242179) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID3242179
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C24H28N2O5/c1-25-22(15-7-9-16(29-2)10-8-15)21(24(28)26-11-5-6-12-26)17-13-19(30-3)20(31-4)14-18(17)23(25)27/h7-10,13-14,21-22H,5-6,11-12H2,1-4H3
InChIKeyOJQJAEIHZJMWCM-UHFFFAOYSA-N
XLogP3.25
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92653913
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891
6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
(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
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4165483
6,7-dimethoxy-2-methyl-4-(3-methylpiperidine-1-carbonyl)-3-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 15999569

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 3242179) is 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1.
What is the InChIKey of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is OJQJAEIHZJMWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-25-22(15-7-9-16(29-2)10-8-15)21(24(28)26-11-5-6-12-26)17-13-19(30-3)20(31-4)14-18(17)23(25)27/h7-10,13-14,21-22H,5-6,11-12H2,1-4H3.
What are the key properties of 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 424.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3242179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).