methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C29H29NO8 — CID 11114030

IUPACmethyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H29NO8/c1-33-21-14-19-20(15-22(21)34-2)28(31)30(16-17-10-8-7-9-11-17)26(29(32)38-6)25(19)18-12-23(35-3)27(37-5)24(13-18)36-4/h7-15H,16H2,1-6H3
InChIKeyJMXQXZAOEJECMZ-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.55
Rot. Bonds9

About methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11114030) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11114030
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Namemethyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C29H29NO8/c1-33-21-14-19-20(15-22(21)34-2)28(31)30(16-17-10-8-7-9-11-17)26(29(32)38-6)25(19)18-12-23(35-3)27(37-5)24(13-18)36-4/h7-15H,16H2,1-6H3
InChIKeyJMXQXZAOEJECMZ-UHFFFAOYSA-N
XLogP4.55
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11114030) is methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is JMXQXZAOEJECMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-33-21-14-19-20(15-22(21)34-2)28(31)30(16-17-10-8-7-9-11-17)26(29(32)38-6)25(19)18-12-23(35-3)27(37-5)24(13-18)36-4/h7-15H,16H2,1-6H3.
What are the key properties of methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 519.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 11114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).