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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid

C40H52F2N6O10S — CID 44554870

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]-6,8-difluoro-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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid (PubChem CID 44554870) has the molecular formula C40H52F2N6O10S and a molecular weight of 846.95 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]-6,8-difluoro-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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid
• PubChem CID: 44554870
• Molecular Formula: C40H52F2N6O10S
• Molecular Weight: 846.95 g/mol
• Exact Mass: 846.34
• 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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid
• SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)OCCOCCO)cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)ccc1C.CS(=O)(=O)O
• InChI: InChI=1S/C39H48F2N6O7.CH4O3S/c1-4-26-19-27(8-7-24(26)2)42-32-21-33(49)46(39(52)43-32)12-6-5-11-44-13-14-45(22-25(44)3)36-31(40)20-29-35(34(36)41)47(28-9-10-28)23-30(37(29)50)38(51)54-18-17-53-16-15-48;1-5(2,3)4/h7-8,19-21,23,25,28,42,48H,4-6,9-18,22H2,1-3H3,(H,43,52);1H3,(H,2,3,4)/t25-;/m1./s1
• InChIKey: KMYBYLZAJFLDLR-VQIWEWKSSA-N
• XLogP: 3.74
• TPSA: 205.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.95
LogP ≤ 5	3.74
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]-6,8-difluoro-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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid (CID 44554870) 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]-6,8-difluoro-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]-6,8-difluoro-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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)OCCOCCO)cn(C6CC6)c5c4F)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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The InChIKey is KMYBYLZAJFLDLR-VQIWEWKSSA-N. The full InChI is InChI=1S/C39H48F2N6O7.CH4O3S/c1-4-26-19-27(8-7-24(26)2)42-32-21-33(49)46(39(52)43-32)12-6-5-11-44-13-14-45(22-25(44)3)36-31(40)20-29-35(34(36)41)47(28-9-10-28)23-30(37(29)50)38(51)54-18-17-53-16-15-48;1-5(2,3)4/h7-8,19-21,23,25,28,42,48H,4-6,9-18,22H2,1-3H3,(H,43,52);1H3,(H,2,3,4)/t25-;/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]-6,8-difluoro-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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid has a molecular weight of 846.95 g/mol, XLogP of 3.74, 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]-6,8-difluoro-4-oxoquinoline-3-carboxylate;methanesulfonic acid is sourced from PubChem (CID 44554870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).