7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C40H50F2N14O4 — CID 20631389

About 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 20631389) has the molecular formula C40H50F2N14O4 and a molecular weight of 828.93 g/mol. Its IUPAC name is 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 20631389
• Molecular Formula: C40H50F2N14O4
• Molecular Weight: 828.93 g/mol
• Exact Mass: 828.41
• IUPAC Name: 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: [H]/N=C(/N=C(/N)N1CCN(/C(N)=N\C(=N\[H])N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)CC1)N1CCN(c2cc3c(cc2F)c(=O)c(C)cn3CC)CC1
• InChI: InChI=1S/C40H50F2N14O4/c1-4-49-22-24(3)34(57)25-18-28(41)32(20-30(25)49)51-6-10-53(11-7-51)37(43)47-39(45)55-14-16-56(17-15-55)40(46)48-38(44)54-12-8-52(9-13-54)33-21-31-26(19-29(33)42)35(58)27(36(59)60)23-50(31)5-2/h18-23H,4-17H2,1-3H3,(H,59,60)(H3,43,45,47)(H3,44,46,48)
• InChIKey: CGUYVCGOCDDQJR-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 225.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	828.93
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 20631389) is 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is [H]/N=C(/N=C(/N)N1CCN(/C(N)=N\C(=N\[H])N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)CC1)N1CCN(c2cc3c(cc2F)c(=O)c(C)cn3CC)CC1.

What is the InChIKey of 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CGUYVCGOCDDQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2N14O4/c1-4-49-22-24(3)34(57)25-18-28(41)32(20-30(25)49)51-6-10-53(11-7-51)37(43)47-39(45)55-14-16-56(17-15-55)40(46)48-38(44)54-12-8-52(9-13-54)33-21-31-26(19-29(33)42)35(58)27(36(59)60)23-50(31)5-2/h18-23H,4-17H2,1-3H3,(H,59,60)(H3,43,45,47)(H3,44,46,48).

What are the key properties of 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 828.93 g/mol, XLogP of 1.70, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 20631389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).