1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

C29H34FN5O6 — CID 67274847

About 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 67274847) has the molecular formula C29H34FN5O6 and a molecular weight of 567.62 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 67274847
• Molecular Formula: C29H34FN5O6
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.25
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(NCCCN5CCCC5=O)C4)nc32)c(OC)c1
• InChI: InChI=1S/C29H34FN5O6/c1-40-20-7-6-18(24(13-20)41-2)15-35-17-22(29(38)39)26(37)21-14-23(30)28(32-27(21)35)34-12-8-19(16-34)31-9-4-11-33-10-3-5-25(33)36/h6-7,13-14,17,19,31H,3-5,8-12,15-16H2,1-2H3,(H,38,39)
• InChIKey: DEPMZADOSDKGAQ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (CID 67274847) is 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(NCCCN5CCCC5=O)C4)nc32)c(OC)c1.

What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is DEPMZADOSDKGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O6/c1-40-20-7-6-18(24(13-20)41-2)15-35-17-22(29(38)39)26(37)21-14-23(30)28(32-27(21)35)34-12-8-19(16-34)31-9-4-11-33-10-3-5-25(33)36/h6-7,13-14,17,19,31H,3-5,8-12,15-16H2,1-2H3,(H,38,39).

What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 567.62 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67274847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).