methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C34H33N3O7 — CID 18398790

IUPACmethyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCNc1cccc(COc2ccc3c(-c4cc(OC)c(OC)c(OC)c4)c(C(=O)OC)n(-c4ccc(N)cc4)c(=O)c3c2)c1
InChIInChI=1S/C34H33N3O7/c1-36-23-8-6-7-20(15-23)19-44-25-13-14-26-27(18-25)33(38)37(24-11-9-22(35)10-12-24)31(34(39)43-5)30(26)21-16-28(40-2)32(42-4)29(17-21)41-3/h6-18,36H,19,35H2,1-5H3
InChIKeyUBZUJLRRQRIFHF-UHFFFAOYSA-N
MW595.65 g/mol
LogP5.67
Rot. Bonds10

About methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18398790) has the molecular formula C34H33N3O7 and a molecular weight of 595.65 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18398790
Molecular FormulaC34H33N3O7
Molecular Weight595.65 g/mol
Exact Mass595.23
IUPAC Namemethyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCNc1cccc(COc2ccc3c(-c4cc(OC)c(OC)c(OC)c4)c(C(=O)OC)n(-c4ccc(N)cc4)c(=O)c3c2)c1
InChIInChI=1S/C34H33N3O7/c1-36-23-8-6-7-20(15-23)19-44-25-13-14-26-27(18-25)33(38)37(24-11-9-22(35)10-12-24)31(34(39)43-5)30(26)21-16-28(40-2)32(42-4)29(17-21)41-3/h6-18,36H,19,35H2,1-5H3
InChIKeyUBZUJLRRQRIFHF-UHFFFAOYSA-N
XLogP5.67
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18398790) is methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is CNc1cccc(COc2ccc3c(-c4cc(OC)c(OC)c(OC)c4)c(C(=O)OC)n(-c4ccc(N)cc4)c(=O)c3c2)c1.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is UBZUJLRRQRIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O7/c1-36-23-8-6-7-20(15-23)19-44-25-13-14-26-27(18-25)33(38)37(24-11-9-22(35)10-12-24)31(34(39)43-5)30(26)21-16-28(40-2)32(42-4)29(17-21)41-3/h6-18,36H,19,35H2,1-5H3.
What are the key properties of methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 595.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-7-[[3-(methylamino)phenyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).