1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C45H56F2N12O4 — CID 159016886

About 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 159016886) has the molecular formula C45H56F2N12O4 and a molecular weight of 867.02 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 159016886
• Molecular Formula: C45H56F2N12O4
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.45
• IUPAC Name: 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: [H]/N=C(/CCCCCCC/N=C(\N)N=C(N)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C/C(=N/[H])N1CCN(c2cc3c(cc2F)c(=O)ccn3C2CC2)CC1
• InChI: InChI=1S/C45H56F2N12O4/c46-34-23-31-36(58(29-7-8-29)13-11-40(31)60)25-38(34)54-14-18-56(19-15-54)41(49)22-28(48)6-4-2-1-3-5-12-52-44(50)53-45(51)57-20-16-55(17-21-57)39-26-37-32(24-35(39)47)42(61)33(43(62)63)27-59(37)30-9-10-30/h11,13,23-27,29-30,48-49H,1-10,12,14-22H2,(H,62,63)(H4,50,51,52,53)/b48-28-,49-41-
• InChIKey: OTFTWWBYWAKTLW-VVWPWBPKSA-N
• XLogP: 5.26
• TPSA: 218.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 159016886) is 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is [H]/N=C(/CCCCCCC/N=C(\N)N=C(N)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C/C(=N/[H])N1CCN(c2cc3c(cc2F)c(=O)ccn3C2CC2)CC1.

What is the InChIKey of 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OTFTWWBYWAKTLW-VVWPWBPKSA-N. The full InChI is InChI=1S/C45H56F2N12O4/c46-34-23-31-36(58(29-7-8-29)13-11-40(31)60)25-38(34)54-14-18-56(19-15-54)41(49)22-28(48)6-4-2-1-3-5-12-52-44(50)53-45(51)57-20-16-55(17-21-57)39-26-37-32(24-35(39)47)42(61)33(43(62)63)27-59(37)30-9-10-30/h11,13,23-27,29-30,48-49H,1-10,12,14-22H2,(H,62,63)(H4,50,51,52,53)/b48-28-,49-41-.

What are the key properties of 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 867.02 g/mol, XLogP of 5.26, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[N'-[N'-[10-[4-(1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-8,10-diiminodecyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 159016886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).