6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C24H29NO8 — CID 3245973

IUPAC6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(OC)c(OC)c(OC)c1)N(C)C2=O
InChIInChI=1S/C24H29NO8/c1-7-32-16-11-14-15(12-17(16)33-8-2)23(26)25(3)21(20(14)24(27)28)13-9-18(29-4)22(31-6)19(10-13)30-5/h9-12,20-21H,7-8H2,1-6H3,(H,27,28)
InChIKeyOBPGELYTFSMDSQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.50
Rot. Bonds9

About 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 3245973) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID3245973
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(OC)c(OC)c(OC)c1)N(C)C2=O
InChIInChI=1S/C24H29NO8/c1-7-32-16-11-14-15(12-17(16)33-8-2)23(26)25(3)21(20(14)24(27)28)13-9-18(29-4)22(31-6)19(10-13)30-5/h9-12,20-21H,7-8H2,1-6H3,(H,27,28)
InChIKeyOBPGELYTFSMDSQ-UHFFFAOYSA-N
XLogP3.50
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

N,N'-Bis(3,4,5-trimethoxylbenzoyl)-2-piperizinylmethyl 2,2-dimethylpropanoate
CID 131088
Cyclohexanecarboxylic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075895
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
Butanoic acid, 2-ethyl-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075901
Hexanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075902
2-Piperazinemethanol, 1,4-bis(3,4,5-trimethoxybenzoyl)-, acetate (ester)
CID 3075903
Butanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075911
Decanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075897
Methyl 4-((2-(cyclopropanecarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
CID 3239725
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 2358594
(4-methoxyphenyl)(7-methyl-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8(7H)-yl)methanone
CID 16405434
2-Cyclopentyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11733770

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 3245973) is 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(OC)c(OC)c(OC)c1)N(C)C2=O.
What is the InChIKey of 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is OBPGELYTFSMDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8/c1-7-32-16-11-14-15(12-17(16)33-8-2)23(26)25(3)21(20(14)24(27)28)13-9-18(29-4)22(31-6)19(10-13)30-5/h9-12,20-21H,7-8H2,1-6H3,(H,27,28).
What are the key properties of 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3245973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).