1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide

C27H33N3O7 — CID 4159047

IUPAC1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)N3CCC(C(N)=O)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIInChI=1S/C27H33N3O7/c1-29-24(16-6-7-19(34-2)20(12-16)35-3)23(27(33)30-10-8-15(9-11-30)25(28)31)17-13-21(36-4)22(37-5)14-18(17)26(29)32/h6-7,12-15,23-24H,8-11H2,1-5H3,(H2,28,31)
InChIKeyHGMCSECTBUUUKE-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.36
Rot. Bonds7

About 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide

1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide (PubChem CID 4159047) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
PubChem CID4159047
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)N3CCC(C(N)=O)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC
InChIInChI=1S/C27H33N3O7/c1-29-24(16-6-7-19(34-2)20(12-16)35-3)23(27(33)30-10-8-15(9-11-30)25(28)31)17-13-21(36-4)22(37-5)14-18(17)26(29)32/h6-7,12-15,23-24H,8-11H2,1-5H3,(H2,28,31)
InChIKeyHGMCSECTBUUUKE-UHFFFAOYSA-N
XLogP2.36
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
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-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
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92653913
(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,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15997566
(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653871
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide (CID 4159047) is 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide is COc1ccc(C2C(C(=O)N3CCC(C(N)=O)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is HGMCSECTBUUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-29-24(16-6-7-19(34-2)20(12-16)35-3)23(27(33)30-10-8-15(9-11-30)25(28)31)17-13-21(36-4)22(37-5)14-18(17)26(29)32/h6-7,12-15,23-24H,8-11H2,1-5H3,(H2,28,31).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide?
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 4159047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).