methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate

C29H29NO7 — CID 23606065

IUPACmethyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(C(=O)OC)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C29H29NO7/c1-5-36-24-15-21-16-26(31)30(22-13-11-20(12-14-22)29(33)35-4)27(23(21)17-25(24)37-6-2)18-7-9-19(10-8-18)28(32)34-3/h7-15,17,27H,5-6,16H2,1-4H3
InChIKeyGYHPELCUUBOZMM-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.74
Rot. Bonds8

About methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate

methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate (PubChem CID 23606065) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
PubChem CID23606065
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Namemethyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(C(=O)OC)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
InChIInChI=1S/C29H29NO7/c1-5-36-24-15-21-16-26(31)30(22-13-11-20(12-14-22)29(33)35-4)27(23(21)17-25(24)37-6-2)18-7-9-19(10-8-18)28(32)34-3/h7-15,17,27H,5-6,16H2,1-4H3
InChIKeyGYHPELCUUBOZMM-UHFFFAOYSA-N
XLogP4.74
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate 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 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate?
The IUPAC name of methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate (CID 23606065) is methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate?
The canonical SMILES for methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate is CCOc1cc2c(cc1OCC)C(c1ccc(C(=O)OC)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2.
What is the InChIKey of methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate?
The InChIKey is GYHPELCUUBOZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7/c1-5-36-24-15-21-16-26(31)30(22-13-11-20(12-14-22)29(33)35-4)27(23(21)17-25(24)37-6-2)18-7-9-19(10-8-18)28(32)34-3/h7-15,17,27H,5-6,16H2,1-4H3.
What are the key properties of methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate?
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate has a molecular weight of 503.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate is sourced from PubChem (CID 23606065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).