5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid

C33H46FN3O8 — CID 144698372

About 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid

5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid (PubChem CID 144698372) has the molecular formula C33H46FN3O8 and a molecular weight of 631.74 g/mol. Its IUPAC name is 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid
• PubChem CID: 144698372
• Molecular Formula: C33H46FN3O8
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.33
• IUPAC Name: 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid
• SMILES: COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCC(C)(C)CC(C)(C)C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C33H46FN3O8/c1-19-15-35(12-13-36(19)30(42)45-31(2,3)4)25-23(34)14-21-24(27(25)43-9)37(20-10-11-20)16-22(26(21)38)28(39)44-18-32(5,6)17-33(7,8)29(40)41/h14,16,19-20H,10-13,15,17-18H2,1-9H3,(H,40,41)
• InChIKey: CQMSIFSUEBVCJA-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 127.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid?

The IUPAC name of 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid (CID 144698372) is 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid.

What is the SMILES notation for 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid?

The canonical SMILES for 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid is COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCC(C)(C)CC(C)(C)C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid?

The InChIKey is CQMSIFSUEBVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O8/c1-19-15-35(12-13-36(19)30(42)45-31(2,3)4)25-23(34)14-21-24(27(25)43-9)37(20-10-11-20)16-22(26(21)38)28(39)44-18-32(5,6)17-33(7,8)29(40)41/h14,16,19-20H,10-13,15,17-18H2,1-9H3,(H,40,41).

What are the key properties of 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid?

5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid has a molecular weight of 631.74 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid is sourced from PubChem (CID 144698372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).