2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid

C40H53FN6O10S — CID 44555032

About 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid

2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid (PubChem CID 44555032) has the molecular formula C40H53FN6O10S and a molecular weight of 828.96 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid
• PubChem CID: 44555032
• Molecular Formula: C40H53FN6O10S
• Molecular Weight: 828.96 g/mol
• Exact Mass: 828.35
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid
• SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)OCCOCCO)cn5C4CC4)C[C@H]3C)c(=O)[nH]2)ccc1C.CS(=O)(=O)O
• InChI: InChI=1S/C39H49FN6O7.CH4O3S/c1-4-27-19-28(8-7-25(27)2)41-35-22-36(48)45(39(51)42-35)12-6-5-11-43-13-14-44(23-26(43)3)34-21-33-30(20-32(34)40)37(49)31(24-46(33)29-9-10-29)38(50)53-18-17-52-16-15-47;1-5(2,3)4/h7-8,19-22,24,26,29,41,47H,4-6,9-18,23H2,1-3H3,(H,42,51);1H3,(H,2,3,4)/t26-;/m1./s1
• InChIKey: DAUYZXTVQKJJNU-UFTMZEDQSA-N
• XLogP: 3.60
• TPSA: 205.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid (CID 44555032) is 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)OCCOCCO)cn5C4CC4)C[C@H]3C)c(=O)[nH]2)ccc1C.CS(=O)(=O)O.

What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The InChIKey is DAUYZXTVQKJJNU-UFTMZEDQSA-N. The full InChI is InChI=1S/C39H49FN6O7.CH4O3S/c1-4-27-19-28(8-7-25(27)2)41-35-22-36(48)45(39(51)42-35)12-6-5-11-43-13-14-44(23-26(43)3)34-21-33-30(20-32(34)40)37(49)31(24-46(33)29-9-10-29)38(50)53-18-17-52-16-15-47;1-5(2,3)4/h7-8,19-22,24,26,29,41,47H,4-6,9-18,23H2,1-3H3,(H,42,51);1H3,(H,2,3,4)/t26-;/m1./s1.

What are the key properties of 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid has a molecular weight of 828.96 g/mol, XLogP of 3.60, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl 1-cyclopropyl-7-[(3R)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid is sourced from PubChem (CID 44555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).