1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C34H38F2N6O5 — CID 69170094

About 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 69170094) has the molecular formula C34H38F2N6O5 and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 69170094
• Molecular Formula: C34H38F2N6O5
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.29
• IUPAC Name: 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)c(=O)[nH]2)ccc1C
• InChI: InChI=1S/C34H38F2N6O5/c1-3-21-16-22(7-6-20(21)2)37-27-18-28(43)41(34(47)38-27)11-5-4-10-39-12-14-40(15-13-39)31-26(35)17-24-30(29(31)36)42(23-8-9-23)19-25(32(24)44)33(45)46/h6-7,16-19,23,37H,3-5,8-15H2,1-2H3,(H,38,47)(H,45,46)
• InChIKey: NPDKEMRGKIVAMR-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	4.38
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-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 69170094) is 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)c(=O)[nH]2)ccc1C.

What is the InChIKey of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NPDKEMRGKIVAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O5/c1-3-21-16-22(7-6-20(21)2)37-27-18-28(43)41(34(47)38-27)11-5-4-10-39-12-14-40(15-13-39)31-26(35)17-24-30(29(31)36)42(23-8-9-23)19-25(32(24)44)33(45)46/h6-7,16-19,23,37H,3-5,8-15H2,1-2H3,(H,38,47)(H,45,46).

What are the key properties of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 648.71 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69170094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).