2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid

C25H18Cl2N2O3 — CID 46700947

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H18Cl2N2O3/c26-21-10-7-16(12-22(21)27)25(32)29-18-8-5-15(6-9-18)11-23-20-4-2-1-3-19(20)17(14-28-23)13-24(30)31/h1-10,12,14H,11,13H2,(H,29,32)(H,30,31)
InChIKeyGIUOAIFVEXBEGP-UHFFFAOYSA-N
MW465.34 g/mol
LogP6.01
Rot. Bonds6

About 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid (PubChem CID 46700947) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid
PubChem CID46700947
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H18Cl2N2O3/c26-21-10-7-16(12-22(21)27)25(32)29-18-8-5-15(6-9-18)11-23-20-4-2-1-3-19(20)17(14-28-23)13-24(30)31/h1-10,12,14H,11,13H2,(H,29,32)(H,30,31)
InChIKeyGIUOAIFVEXBEGP-UHFFFAOYSA-N
XLogP6.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 70681415
2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 72737020
2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-[ethenyl(methyl)amino]pyrimidin-5-yl]acetic acid
CID 67679464
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
N-(3,4-dichlorophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119394
2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158789018
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
3,4-dichloro-N-[4-[(2-hydroxybenzoyl)amino]phenyl]benzamide
CID 624416
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
4-[(6,7-dichloronaphthalen-2-yl)methyl]-N-phenylbenzamide
CID 59058109
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
CID 67008150
2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514520

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid (CID 46700947) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid?
The InChIKey is GIUOAIFVEXBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c26-21-10-7-16(12-22(21)27)25(32)29-18-8-5-15(6-9-18)11-23-20-4-2-1-3-19(20)17(14-28-23)13-24(30)31/h1-10,12,14H,11,13H2,(H,29,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid has a molecular weight of 465.34 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 46700947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).