2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid

C27H20Cl2N2O4 — CID 70683534

IUPAC2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C27H20Cl2N2O4/c28-22-11-5-16(13-23(22)29)6-12-24(32)31-19-9-7-17(8-10-19)27(35)26-21-4-2-1-3-20(21)18(15-30-26)14-25(33)34/h1-5,7-11,13,15H,6,12,14H2,(H,31,32)(H,33,34)
InChIKeyHLUOZNJHQSVRMX-UHFFFAOYSA-N
MW507.37 g/mol
LogP5.97
Rot. Bonds8

About 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70683534) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70683534
Molecular FormulaC27H20Cl2N2O4
Molecular Weight507.37 g/mol
Exact Mass506.08
IUPAC Name2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C27H20Cl2N2O4/c28-22-11-5-16(13-23(22)29)6-12-24(32)31-19-9-7-17(8-10-19)27(35)26-21-4-2-1-3-20(21)18(15-30-26)14-25(33)34/h1-5,7-11,13,15H,6,12,14H2,(H,31,32)(H,33,34)
InChIKeyHLUOZNJHQSVRMX-UHFFFAOYSA-N
XLogP5.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]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-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid (CID 70683534) is 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is HLUOZNJHQSVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c28-22-11-5-16(13-23(22)29)6-12-24(32)31-19-9-7-17(8-10-19)27(35)26-21-4-2-1-3-20(21)18(15-30-26)14-25(33)34/h1-5,7-11,13,15H,6,12,14H2,(H,31,32)(H,33,34).
What are the key properties of 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 507.37 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-(3,4-dichlorophenyl)propanoylamino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70683534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).