4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid

C26H22N4O4 — CID 140638580

IUPAC4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(c2ncnc4c(C(=O)O)cccc24)CC3)cc1
InChIInChI=1S/C26H22N4O4/c1-34-20-9-6-17(7-10-20)25(31)29-19-8-5-16-11-12-30(14-18(16)13-19)24-21-3-2-4-22(26(32)33)23(21)27-15-28-24/h2-10,13,15H,11-12,14H2,1H3,(H,29,31)(H,32,33)
InChIKeyBDUZYJVYAJEEDY-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.15
Rot. Bonds5

About 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid

4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid (PubChem CID 140638580) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid
PubChem CID140638580
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CN(c2ncnc4c(C(=O)O)cccc24)CC3)cc1
InChIInChI=1S/C26H22N4O4/c1-34-20-9-6-17(7-10-20)25(31)29-19-8-5-16-11-12-30(14-18(16)13-19)24-21-3-2-4-22(26(32)33)23(21)27-15-28-24/h2-10,13,15H,11-12,14H2,1H3,(H,29,31)(H,32,33)
InChIKeyBDUZYJVYAJEEDY-UHFFFAOYSA-N
XLogP4.15
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-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 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid (CID 140638580) is 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2ccc3c(c2)CN(c2ncnc4c(C(=O)O)cccc24)CC3)cc1.
What is the InChIKey of 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid?
The InChIKey is BDUZYJVYAJEEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-34-20-9-6-17(7-10-20)25(31)29-19-8-5-16-11-12-30(14-18(16)13-19)24-21-3-2-4-22(26(32)33)23(21)27-15-28-24/h2-10,13,15H,11-12,14H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid?
4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).