2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

C27H18N2O5 — CID 72736518

IUPAC2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c2ccccc12
InChIInChI=1S/C27H18N2O5/c30-24(31)14-18-15-28-25(21-7-3-2-6-20(18)21)26(32)16-9-11-19(12-10-16)29-27(33)23-13-17-5-1-4-8-22(17)34-23/h1-13,15H,14H2,(H,29,33)(H,30,31)
InChIKeyRHJYFBMNNRRKDR-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.09
Rot. Bonds6

About 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72736518) has the molecular formula C27H18N2O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72736518
Molecular FormulaC27H18N2O5
Molecular Weight450.45 g/mol
Exact Mass450.12
IUPAC Name2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c2ccccc12
InChIInChI=1S/C27H18N2O5/c30-24(31)14-18-15-28-25(21-7-3-2-6-20(18)21)26(32)16-9-11-19(12-10-16)29-27(33)23-13-17-5-1-4-8-22(17)34-23/h1-13,15H,14H2,(H,29,33)(H,30,31)
InChIKeyRHJYFBMNNRRKDR-UHFFFAOYSA-N
XLogP5.09
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic 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-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (CID 72736518) is 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is RHJYFBMNNRRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5/c30-24(31)14-18-15-28-25(21-7-3-2-6-20(18)21)26(32)16-9-11-19(12-10-16)29-27(33)23-13-17-5-1-4-8-22(17)34-23/h1-13,15H,14H2,(H,29,33)(H,30,31).
What are the key properties of 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 450.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1-benzofuran-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72736518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).