1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C32H30FN5O8 — CID 122186965

About 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 122186965) has the molecular formula C32H30FN5O8 and a molecular weight of 631.62 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 122186965
• Molecular Formula: C32H30FN5O8
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.21
• IUPAC Name: 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)NCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=O)c2cc3c(cc21)OCO3
• InChI: InChI=1S/C32H30FN5O8/c1-2-35-14-20(29(40)19-10-26-27(12-23(19)35)46-16-45-26)31(42)34-13-28(39)37-7-5-36(6-8-37)25-11-24-18(9-22(25)33)30(41)21(32(43)44)15-38(24)17-3-4-17/h9-12,14-15,17H,2-8,13,16H2,1H3,(H,34,42)(H,43,44)
• InChIKey: JNCBVGIGTGCYQU-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 152.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 122186965) is 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)NCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=O)c2cc3c(cc21)OCO3.

What is the InChIKey of 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JNCBVGIGTGCYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O8/c1-2-35-14-20(29(40)19-10-26-27(12-23(19)35)46-16-45-26)31(42)34-13-28(39)37-7-5-36(6-8-37)25-11-24-18(9-22(25)33)30(41)21(32(43)44)15-38(24)17-3-4-17/h9-12,14-15,17H,2-8,13,16H2,1H3,(H,34,42)(H,43,44).

What are the key properties of 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 631.62 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 122186965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).