1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C43H58F2N14O4 — CID 157273525

About 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 157273525) has the molecular formula C43H58F2N14O4 and a molecular weight of 873.03 g/mol. Its IUPAC name is 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 157273525
• Molecular Formula: C43H58F2N14O4
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.47
• IUPAC Name: 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: [H]/N=C(/CCCCCCC/N=C(\N)N=C(N)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1C)C/C(=N/[H])N1CCN(c2nc3c(cc2F)c(=O)ccn3CC)CC1C
• InChI: InChI=1S/C43H58F2N14O4/c1-5-54-15-13-34(60)29-21-32(44)39(51-37(29)54)56-16-18-58(26(3)23-56)35(47)20-28(46)12-10-8-7-9-11-14-50-42(48)53-43(49)59-19-17-57(24-27(59)4)40-33(45)22-30-36(61)31(41(62)63)25-55(6-2)38(30)52-40/h13,15,21-22,25-27,46-47H,5-12,14,16-20,23-24H2,1-4H3,(H,62,63)(H4,48,49,50,53)/b46-28-,47-35-
• InChIKey: OIDNWIQPBZUTGH-AHSBLAFWSA-N
• XLogP: 4.20
• TPSA: 244.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 157273525) is 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is [H]/N=C(/CCCCCCC/N=C(\N)N=C(N)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1C)C/C(=N/[H])N1CCN(c2nc3c(cc2F)c(=O)ccn3CC)CC1C.

What is the InChIKey of 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is OIDNWIQPBZUTGH-AHSBLAFWSA-N. The full InChI is InChI=1S/C43H58F2N14O4/c1-5-54-15-13-34(60)29-21-32(44)39(51-37(29)54)56-16-18-58(26(3)23-56)35(47)20-28(46)12-10-8-7-9-11-14-50-42(48)53-43(49)59-19-17-57(24-27(59)4)40-33(45)22-30-36(61)31(41(62)63)25-55(6-2)38(30)52-40/h13,15,21-22,25-27,46-47H,5-12,14,16-20,23-24H2,1-4H3,(H,62,63)(H4,48,49,50,53)/b46-28-,47-35-.

What are the key properties of 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 873.03 g/mol, XLogP of 4.20, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[4-[N'-[N'-[10-[4-(8-ethyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)-2-methylpiperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 157273525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).