2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid

C31H29N3O3 — CID 57019356

About 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid

2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid (PubChem CID 57019356) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid
• PubChem CID: 57019356
• Molecular Formula: C31H29N3O3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid
• SMILES: CCc1cc2c(ccc(=O)n2Cc2ccc(C3(C(C(=O)O)c4ccccc4)C=CC=N3)cc2)c(CC)n1
• InChI: InChI=1S/C31H29N3O3/c1-3-24-19-27-25(26(4-2)33-24)15-16-28(35)34(27)20-21-11-13-23(14-12-21)31(17-8-18-32-31)29(30(36)37)22-9-6-5-7-10-22/h5-19,29H,3-4,20H2,1-2H3,(H,36,37)
• InChIKey: WVQZBFUDUKNQIC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid?

The IUPAC name of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid (CID 57019356) is 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid is CCc1cc2c(ccc(=O)n2Cc2ccc(C3(C(C(=O)O)c4ccccc4)C=CC=N3)cc2)c(CC)n1.

What is the InChIKey of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid?

The InChIKey is WVQZBFUDUKNQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-3-24-19-27-25(26(4-2)33-24)15-16-28(35)34(27)20-21-11-13-23(14-12-21)31(17-8-18-32-31)29(30(36)37)22-9-6-5-7-10-22/h5-19,29H,3-4,20H2,1-2H3,(H,36,37).

What are the key properties of 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid?

2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid has a molecular weight of 491.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]pyrrol-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 57019356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).