methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate

C36H31N3O6 — CID 18398929

IUPACmethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3nccc4ccccc34)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C36H31N3O6/c1-21-31(42-2)17-23(18-32(21)43-3)33-28-14-13-26(45-20-30-27-8-6-5-7-22(27)15-16-38-30)19-29(28)35(40)39(34(33)36(41)44-4)25-11-9-24(37)10-12-25/h5-19H,20,37H2,1-4H3
InChIKeyWYOKGKKQGJLRPY-UHFFFAOYSA-N
MW601.66 g/mol
LogP6.48
Rot. Bonds8

About methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate (PubChem CID 18398929) has the molecular formula C36H31N3O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate
PubChem CID18398929
Molecular FormulaC36H31N3O6
Molecular Weight601.66 g/mol
Exact Mass601.22
IUPAC Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3nccc4ccccc34)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C36H31N3O6/c1-21-31(42-2)17-23(18-32(21)43-3)33-28-14-13-26(45-20-30-27-8-6-5-7-22(27)15-16-38-30)19-29(28)35(40)39(34(33)36(41)44-4)25-11-9-24(37)10-12-25/h5-19H,20,37H2,1-4H3
InChIKeyWYOKGKKQGJLRPY-UHFFFAOYSA-N
XLogP6.48
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate (CID 18398929) is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3nccc4ccccc34)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is WYOKGKKQGJLRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O6/c1-21-31(42-2)17-23(18-32(21)43-3)33-28-14-13-26(45-20-30-27-8-6-5-7-22(27)15-16-38-30)19-29(28)35(40)39(34(33)36(41)44-4)25-11-9-24(37)10-12-25/h5-19H,20,37H2,1-4H3.
What are the key properties of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-(isoquinolin-1-ylmethoxy)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 18398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).