1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C33H40ClFN6O5 — CID 23499111

About 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 23499111) has the molecular formula C33H40ClFN6O5 and a molecular weight of 655.17 g/mol. Its IUPAC name is 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 23499111
• Molecular Formula: C33H40ClFN6O5
• Molecular Weight: 655.17 g/mol
• Exact Mass: 654.27
• IUPAC Name: 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C.Cl
• InChI: InChI=1S/C33H39FN6O5.ClH/c1-4-22-16-23(9-8-21(22)3)35-29-19-30(41)40(33(45)36-29)11-7-6-10-37-12-14-39(15-13-37)28-18-27-24(17-26(28)34)31(42)25(32(43)44)20-38(27)5-2;/h8-9,16-20,35H,4-7,10-15H2,1-3H3,(H,36,45)(H,43,44);1H
• InChIKey: AKXUGDTXVORMCW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.17
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 23499111) is 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C.Cl.

What is the InChIKey of 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is AKXUGDTXVORMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O5.ClH/c1-4-22-16-23(9-8-21(22)3)35-29-19-30(41)40(33(45)36-29)11-7-6-10-37-12-14-39(15-13-37)28-18-27-24(17-26(28)34)31(42)25(32(43)44)20-38(27)5-2;/h8-9,16-20,35H,4-7,10-15H2,1-3H3,(H,36,45)(H,43,44);1H.

What are the key properties of 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 655.17 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 23499111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).