2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid

C26H20N2O5 — CID 70691975

IUPAC2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C26H20N2O5/c1-33-20-12-8-17(9-13-20)26(32)28-19-10-6-16(7-11-19)25(31)24-22-5-3-2-4-21(22)18(15-27-24)14-23(29)30/h2-13,15H,14H2,1H3,(H,28,32)(H,29,30)
InChIKeyWTEPZSQKRLXTSG-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.35
Rot. Bonds7

About 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70691975) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70691975
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C26H20N2O5/c1-33-20-12-8-17(9-13-20)26(32)28-19-10-6-16(7-11-19)25(31)24-22-5-3-2-4-21(22)18(15-27-24)14-23(29)30/h2-13,15H,14H2,1H3,(H,28,32)(H,29,30)
InChIKeyWTEPZSQKRLXTSG-UHFFFAOYSA-N
XLogP4.35
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 70691975) is 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid is COc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is WTEPZSQKRLXTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-33-20-12-8-17(9-13-20)26(32)28-19-10-6-16(7-11-19)25(31)24-22-5-3-2-4-21(22)18(15-27-24)14-23(29)30/h2-13,15H,14H2,1H3,(H,28,32)(H,29,30).
What are the key properties of 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 440.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-methoxybenzoyl)amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70691975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).