2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid

C32H29N3O7 — CID 67497202

IUPAC2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)cc(C)c23)cc(OC)c1OC
InChIInChI=1S/C32H29N3O7/c1-18-13-23(42-17-21-7-5-6-12-34-21)16-24-27(18)28(19-14-25(39-2)30(41-4)26(15-19)40-3)29(32(37)38)35(31(24)36)22-10-8-20(33)9-11-22/h5-16H,17,33H2,1-4H3,(H,37,38)
InChIKeyNZVUDZJZDZBKQC-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.25
Rot. Bonds9

About 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid

2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid (PubChem CID 67497202) has the molecular formula C32H29N3O7 and a molecular weight of 567.60 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
PubChem CID67497202
Molecular FormulaC32H29N3O7
Molecular Weight567.60 g/mol
Exact Mass567.20
IUPAC Name2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)cc(C)c23)cc(OC)c1OC
InChIInChI=1S/C32H29N3O7/c1-18-13-23(42-17-21-7-5-6-12-34-21)16-24-27(18)28(19-14-25(39-2)30(41-4)26(15-19)40-3)29(32(37)38)35(31(24)36)22-10-8-20(33)9-11-22/h5-16H,17,33H2,1-4H3,(H,37,38)
InChIKeyNZVUDZJZDZBKQC-UHFFFAOYSA-N
XLogP5.25
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid 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 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid (CID 67497202) is 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid is COc1cc(-c2c(C(=O)O)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)cc(C)c23)cc(OC)c1OC.
What is the InChIKey of 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
The InChIKey is NZVUDZJZDZBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7/c1-18-13-23(42-17-21-7-5-6-12-34-21)16-24-27(18)28(19-14-25(39-2)30(41-4)26(15-19)40-3)29(32(37)38)35(31(24)36)22-10-8-20(33)9-11-22/h5-16H,17,33H2,1-4H3,(H,37,38).
What are the key properties of 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid?
2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid has a molecular weight of 567.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67497202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).