4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid

C28H19N3O3 — CID 58508434

IUPAC4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(-c2cncc3ccccc23)ccc1C(=O)O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C28H19N3O3/c32-27(22-12-21(15-29-16-22)18-6-2-1-3-7-18)31-26-13-19(10-11-24(26)28(33)34)25-17-30-14-20-8-4-5-9-23(20)25/h1-17H,(H,31,32)(H,33,34)
InChIKeyQSRWSLDJIDCDRK-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.91
Rot. Bonds5

About 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid

4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid (PubChem CID 58508434) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
PubChem CID58508434
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(-c2cncc3ccccc23)ccc1C(=O)O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C28H19N3O3/c32-27(22-12-21(15-29-16-22)18-6-2-1-3-7-18)31-26-13-19(10-11-24(26)28(33)34)25-17-30-14-20-8-4-5-9-23(20)25/h1-17H,(H,31,32)(H,33,34)
InChIKeyQSRWSLDJIDCDRK-UHFFFAOYSA-N
XLogP5.91
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid (CID 58508434) is 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(-c2cncc3ccccc23)ccc1C(=O)O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
The InChIKey is QSRWSLDJIDCDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c32-27(22-12-21(15-29-16-22)18-6-2-1-3-7-18)31-26-13-19(10-11-24(26)28(33)34)25-17-30-14-20-8-4-5-9-23(20)25/h1-17H,(H,31,32)(H,33,34).
What are the key properties of 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid has a molecular weight of 445.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 58508434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).