2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid

C22H16N2O2 — CID 68958440

IUPAC2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1Nc1cccc2cnccc12
InChIInChI=1S/C22H16N2O2/c25-22(26)19-10-9-16(15-5-2-1-3-6-15)13-21(19)24-20-8-4-7-17-14-23-12-11-18(17)20/h1-14,24H,(H,25,26)
InChIKeyNGVGWANULLWDTE-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.34
Rot. Bonds4

About 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid

2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid (PubChem CID 68958440) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid
PubChem CID68958440
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1Nc1cccc2cnccc12
InChIInChI=1S/C22H16N2O2/c25-22(26)19-10-9-16(15-5-2-1-3-6-15)13-21(19)24-20-8-4-7-17-14-23-12-11-18(17)20/h1-14,24H,(H,25,26)
InChIKeyNGVGWANULLWDTE-UHFFFAOYSA-N
XLogP5.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid?
The IUPAC name of 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid (CID 68958440) is 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid.
What is the SMILES notation for 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid?
The canonical SMILES for 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1Nc1cccc2cnccc12.
What is the InChIKey of 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid?
The InChIKey is NGVGWANULLWDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-22(26)19-10-9-16(15-5-2-1-3-6-15)13-21(19)24-20-8-4-7-17-14-23-12-11-18(17)20/h1-14,24H,(H,25,26).
What are the key properties of 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid?
2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid has a molecular weight of 340.38 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid is sourced from PubChem (CID 68958440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).