4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid

C30H22N4O3 — CID 53494803

About 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid

4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid (PubChem CID 53494803) has the molecular formula C30H22N4O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
• PubChem CID: 53494803
• Molecular Formula: C30H22N4O3
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.17
• IUPAC Name: 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1
• InChI: InChI=1S/C30H22N4O3/c35-29-28-25(13-15-32-29)34-26(17-27(28)33-24-8-2-7-23-22(24)6-3-14-31-23)21-5-1-4-20(16-21)18-9-11-19(12-10-18)30(36)37/h1-12,14,16-17H,13,15H2,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: QESFGMSKEZEPEW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?

The IUPAC name of 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid (CID 53494803) is 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?

The canonical SMILES for 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1.

What is the InChIKey of 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?

The InChIKey is QESFGMSKEZEPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O3/c35-29-28-25(13-15-32-29)34-26(17-27(28)33-24-8-2-7-23-22(24)6-3-14-31-23)21-5-1-4-20(16-21)18-9-11-19(12-10-18)30(36)37/h1-12,14,16-17H,13,15H2,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid?

4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid has a molecular weight of 486.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 53494803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).