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

C27H34FN7O5 — CID 10076370

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

7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10076370) has the molecular formula C27H34FN7O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is 7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 10076370
• Molecular Formula: C27H34FN7O5
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.26
• IUPAC Name: 7-[3-[4-(diaminomethylideneamino)butylamino]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(NCCCCN=C(N)N)C4)nc32)c(OC)c1
• InChI: InChI=1S/C27H34FN7O5/c1-39-18-6-5-16(22(11-18)40-2)13-35-15-20(26(37)38)23(36)19-12-21(28)25(33-24(19)35)34-10-7-17(14-34)31-8-3-4-9-32-27(29)30/h5-6,11-12,15,17,31H,3-4,7-10,13-14H2,1-2H3,(H,37,38)(H4,29,30,32)
• InChIKey: IVDYYIHTLQGNFD-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 170.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	1.52
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-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10076370) is 7-[3-[4-(diaminomethylideneamino)butylamino]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-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[4-(diaminomethylideneamino)butylamino]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(NCCCCN=C(N)N)C4)nc32)c(OC)c1.

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

The InChIKey is IVDYYIHTLQGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O5/c1-39-18-6-5-16(22(11-18)40-2)13-35-15-20(26(37)38)23(36)19-12-21(28)25(33-24(19)35)34-10-7-17(14-34)31-8-3-4-9-32-27(29)30/h5-6,11-12,15,17,31H,3-4,7-10,13-14H2,1-2H3,(H,37,38)(H4,29,30,32).

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

7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 555.61 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10076370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).