1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride

C22H31Cl2FN6O4 — CID 67837147

About 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride

1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride (PubChem CID 67837147) has the molecular formula C22H31Cl2FN6O4 and a molecular weight of 533.43 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride
• PubChem CID: 67837147
• Molecular Formula: C22H31Cl2FN6O4
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.NCCCCC(N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C22H29FN6O4.2ClH/c23-16-9-14-18(30)15(22(32)33)11-29(13-4-5-13)19(14)27-20(16)28-8-6-12(10-28)26-21(31)17(25)3-1-2-7-24;;/h9,11-13,17H,1-8,10,24-25H2,(H,26,31)(H,32,33);2*1H
• InChIKey: KEKWLLBWNULMLY-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 156.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride?

The IUPAC name of 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride (CID 67837147) is 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride is Cl.Cl.NCCCCC(N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.

What is the InChIKey of 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride?

The InChIKey is KEKWLLBWNULMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O4.2ClH/c23-16-9-14-18(30)15(22(32)33)11-29(13-4-5-13)19(14)27-20(16)28-8-6-12(10-28)26-21(31)17(25)3-1-2-7-24;;/h9,11-13,17H,1-8,10,24-25H2,(H,26,31)(H,32,33);2*1H.

What are the key properties of 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride?

1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 533.43 g/mol, XLogP of 1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 67837147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).