3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid

C24H17Cl2N3O3 — CID 138503557

IUPAC3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid
SMILESO=C(NCc1ccc(-c2cccc(C(=O)O)c2)c2ccncc12)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl2N3O3/c25-20-5-2-6-21(22(20)26)29-24(32)28-12-16-7-8-17(18-9-10-27-13-19(16)18)14-3-1-4-15(11-14)23(30)31/h1-11,13H,12H2,(H,30,31)(H2,28,29,32)
InChIKeyNKGDPSHHLGLPDD-UHFFFAOYSA-N
MW466.32 g/mol
LogP6.23
Rot. Bonds5

About 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid

3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid (PubChem CID 138503557) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid
PubChem CID138503557
Molecular FormulaC24H17Cl2N3O3
Molecular Weight466.32 g/mol
Exact Mass465.06
IUPAC Name3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid
SMILESO=C(NCc1ccc(-c2cccc(C(=O)O)c2)c2ccncc12)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl2N3O3/c25-20-5-2-6-21(22(20)26)29-24(32)28-12-16-7-8-17(18-9-10-27-13-19(16)18)14-3-1-4-15(11-14)23(30)31/h1-11,13H,12H2,(H,30,31)(H2,28,29,32)
InChIKeyNKGDPSHHLGLPDD-UHFFFAOYSA-N
XLogP6.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid?
The IUPAC name of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid (CID 138503557) is 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid is O=C(NCc1ccc(-c2cccc(C(=O)O)c2)c2ccncc12)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid?
The InChIKey is NKGDPSHHLGLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c25-20-5-2-6-21(22(20)26)29-24(32)28-12-16-7-8-17(18-9-10-27-13-19(16)18)14-3-1-4-15(11-14)23(30)31/h1-11,13H,12H2,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid?
3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid has a molecular weight of 466.32 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(2,3-dichlorophenyl)carbamoylamino]methyl]isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 138503557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).