7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C28H36FN7O5 — CID 10370779

About 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10370779) has the molecular formula C28H36FN7O5 and a molecular weight of 569.64 g/mol. Its IUPAC name is 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 10370779
• Molecular Formula: C28H36FN7O5
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.28
• IUPAC Name: 7-[3-[5-(diaminomethylideneamino)pentylamino]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(NCCCCCN=C(N)N)C4)nc32)c(OC)c1
• InChI: InChI=1S/C28H36FN7O5/c1-40-19-7-6-17(23(12-19)41-2)14-36-16-21(27(38)39)24(37)20-13-22(29)26(34-25(20)36)35-11-8-18(15-35)32-9-4-3-5-10-33-28(30)31/h6-7,12-13,16,18,32H,3-5,8-11,14-15H2,1-2H3,(H,38,39)(H4,30,31,33)
• InChIKey: OKVLTTZMJHBNML-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 170.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	1.91
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-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10370779) is 7-[3-[5-(diaminomethylideneamino)pentylamino]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-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[5-(diaminomethylideneamino)pentylamino]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(NCCCCCN=C(N)N)C4)nc32)c(OC)c1.

What is the InChIKey of 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is OKVLTTZMJHBNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O5/c1-40-19-7-6-17(23(12-19)41-2)14-36-16-21(27(38)39)24(37)20-13-22(29)26(34-25(20)36)35-11-8-18(15-35)32-9-4-3-5-10-33-28(30)31/h6-7,12-13,16,18,32H,3-5,8-11,14-15H2,1-2H3,(H,38,39)(H4,30,31,33).

What are the key properties of 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 1.91, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[5-(diaminomethylideneamino)pentylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10370779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).