methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C35H32N2O9 — CID 18399359

IUPACmethyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCC(=O)c3ccccc3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C35H32N2O9/c1-41-27-17-24-25(18-28(27)46-19-26(38)20-9-7-6-8-10-20)34(39)37(23-13-11-22(36)12-14-23)32(35(40)45-5)31(24)21-15-29(42-2)33(44-4)30(16-21)43-3/h6-18H,19,36H2,1-5H3
InChIKeyOKONPSSPHFQUHW-UHFFFAOYSA-N
MW624.65 g/mol
LogP5.32
Rot. Bonds11

About methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399359) has the molecular formula C35H32N2O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399359
Molecular FormulaC35H32N2O9
Molecular Weight624.65 g/mol
Exact Mass624.21
IUPAC Namemethyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCC(=O)c3ccccc3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C35H32N2O9/c1-41-27-17-24-25(18-28(27)46-19-26(38)20-9-7-6-8-10-20)34(39)37(23-13-11-22(36)12-14-23)32(35(40)45-5)31(24)21-15-29(42-2)33(44-4)30(16-21)43-3/h6-18H,19,36H2,1-5H3
InChIKeyOKONPSSPHFQUHW-UHFFFAOYSA-N
XLogP5.32
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-6-methoxy-1-oxo-7-phenacyloxy-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)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399359) is methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCC(=O)c3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is OKONPSSPHFQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O9/c1-41-27-17-24-25(18-28(27)46-19-26(38)20-9-7-6-8-10-20)34(39)37(23-13-11-22(36)12-14-23)32(35(40)45-5)31(24)21-15-29(42-2)33(44-4)30(16-21)43-3/h6-18H,19,36H2,1-5H3.
What are the key properties of methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 624.65 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-6-methoxy-1-oxo-7-phenacyloxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).