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

C25H18Cl2N2O3 — CID 67008500

IUPAC2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H18Cl2N2O3/c26-21-10-5-15(11-22(21)27)13-28-18-8-6-16(7-9-18)25(32)24-20-4-2-1-3-19(20)17(14-29-24)12-23(30)31/h1-11,14,28H,12-13H2,(H,30,31)
InChIKeyHLFSHZRQBLLSQS-UHFFFAOYSA-N
MW465.34 g/mol
LogP6.01
Rot. Bonds7

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

2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 67008500) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID67008500
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H18Cl2N2O3/c26-21-10-5-15(11-22(21)27)13-28-18-8-6-16(7-9-18)25(32)24-20-4-2-1-3-19(20)17(14-29-24)12-23(30)31/h1-11,14,28H,12-13H2,(H,30,31)
InChIKeyHLFSHZRQBLLSQS-UHFFFAOYSA-N
XLogP6.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid (CID 67008500) is 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is HLFSHZRQBLLSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c26-21-10-5-15(11-22(21)27)13-28-18-8-6-16(7-9-18)25(32)24-20-4-2-1-3-19(20)17(14-29-24)12-23(30)31/h1-11,14,28H,12-13H2,(H,30,31).
What are the key properties of 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 465.34 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3,4-dichlorophenyl)methylamino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 67008500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).