7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H34FN5O7 — CID 71508484

About 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71508484) has the molecular formula C29H34FN5O7 and a molecular weight of 583.62 g/mol. Its IUPAC name is 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 71508484
• Molecular Formula: C29H34FN5O7
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.24
• IUPAC Name: 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)NCCCCNC(=O)c4cccc(O)c4O)CC3)cc21
• InChI: InChI=1S/C29H34FN5O7/c1-2-34-16-20(29(41)42)26(38)19-14-21(30)23(15-22(19)34)35-12-10-33(11-13-35)17-25(37)31-8-3-4-9-32-28(40)18-6-5-7-24(36)27(18)39/h5-7,14-16,36,39H,2-4,8-13,17H2,1H3,(H,31,37)(H,32,40)(H,41,42)
• InChIKey: UVNSTXWOGSMQNR-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 164.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71508484) is 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)NCCCCNC(=O)c4cccc(O)c4O)CC3)cc21.

What is the InChIKey of 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UVNSTXWOGSMQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O7/c1-2-34-16-20(29(41)42)26(38)19-14-21(30)23(15-22(19)34)35-12-10-33(11-13-35)17-25(37)31-8-3-4-9-32-28(40)18-6-5-7-24(36)27(18)39/h5-7,14-16,36,39H,2-4,8-13,17H2,1H3,(H,31,37)(H,32,40)(H,41,42).

What are the key properties of 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 583.62 g/mol, XLogP of 1.72, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71508484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).