[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate

C30H21ClN4O3 — CID 137438648

About [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate

[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate (PubChem CID 137438648) has the molecular formula C30H21ClN4O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate.

Molecular Properties

• Compound Name: [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate
• PubChem CID: 137438648
• Molecular Formula: C30H21ClN4O3
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.13
• IUPAC Name: [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate
• SMILES: Cn1cccc1CC(=O)Oc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O
• InChI: InChI=1S/C30H21ClN4O3/c1-35-12-6-10-22(35)17-26(36)38-25-16-21-14-23(20-13-19-9-5-11-32-28(19)24(31)15-20)27(18-7-3-2-4-8-18)33-29(21)34-30(25)37/h2-16H,17H2,1H3,(H,33,34,37)
• InChIKey: ZNLMRERHMAEHPH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate?

The IUPAC name of [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate (CID 137438648) is [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate.

What is the SMILES notation for [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate?

The canonical SMILES for [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate is Cn1cccc1CC(=O)Oc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O.

What is the InChIKey of [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate?

The InChIKey is ZNLMRERHMAEHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O3/c1-35-12-6-10-22(35)17-26(36)38-25-16-21-14-23(20-13-19-9-5-11-32-28(19)24(31)15-20)27(18-7-3-2-4-8-18)33-29(21)34-30(25)37/h2-16H,17H2,1H3,(H,33,34,37).

What are the key properties of [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate?

[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate has a molecular weight of 520.98 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl] 2-(1-methylpyrrol-2-yl)acetate is sourced from PubChem (CID 137438648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).