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

C26H32FN7O5 — CID 10030223

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

7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10030223) has the molecular formula C26H32FN7O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is 7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 10030223
• Molecular Formula: C26H32FN7O5
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: 7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(NCCCN=C(N)N)C4)nc32)c(OC)c1
• InChI: InChI=1S/C26H32FN7O5/c1-38-17-5-4-15(21(10-17)39-2)12-34-14-19(25(36)37)22(35)18-11-20(27)24(32-23(18)34)33-9-6-16(13-33)30-7-3-8-31-26(28)29/h4-5,10-11,14,16,30H,3,6-9,12-13H2,1-2H3,(H,36,37)(H4,28,29,31)
• InChIKey: OPGFPFCWZYUQRP-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 170.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10030223) is 7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

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

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

The InChIKey is OPGFPFCWZYUQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O5/c1-38-17-5-4-15(21(10-17)39-2)12-34-14-19(25(36)37)22(35)18-11-20(27)24(32-23(18)34)33-9-6-16(13-33)30-7-3-8-31-26(28)29/h4-5,10-11,14,16,30H,3,6-9,12-13H2,1-2H3,(H,36,37)(H4,28,29,31).

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

7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 541.58 g/mol, XLogP of 1.13, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(diaminomethylideneamino)propylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10030223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).