methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C33H31N3O7 — CID 11135635

IUPACmethyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C33H31N3O7/c1-39-27-17-20(18-28(40-2)31(27)41-3)29-25-13-12-24(43-16-14-22-7-5-6-15-35-22)19-26(25)32(37)36(30(29)33(38)42-4)23-10-8-21(34)9-11-23/h5-13,15,17-19H,14,16,34H2,1-4H3
InChIKeyWVEJYIOIISSSGG-UHFFFAOYSA-N
MW581.63 g/mol
LogP5.07
Rot. Bonds10

About methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11135635) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11135635
Molecular FormulaC33H31N3O7
Molecular Weight581.63 g/mol
Exact Mass581.22
IUPAC Namemethyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C33H31N3O7/c1-39-27-17-20(18-28(40-2)31(27)41-3)29-25-13-12-24(43-16-14-22-7-5-6-15-35-22)19-26(25)32(37)36(30(29)33(38)42-4)23-10-8-21(34)9-11-23/h5-13,15,17-19H,14,16,34H2,1-4H3
InChIKeyWVEJYIOIISSSGG-UHFFFAOYSA-N
XLogP5.07
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-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-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11135635) is methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is WVEJYIOIISSSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-39-27-17-20(18-28(40-2)31(27)41-3)29-25-13-12-24(43-16-14-22-7-5-6-15-35-22)19-26(25)32(37)36(30(29)33(38)42-4)23-10-8-21(34)9-11-23/h5-13,15,17-19H,14,16,34H2,1-4H3.
What are the key properties of methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 581.63 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-1-oxo-7-(2-pyridin-2-ylethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 11135635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).