7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C31H33FN6O5 — CID 11721265

IUPAC7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O
InChIInChI=1S/C31H33FN6O5/c32-24-16-22-25(38(21-8-9-21)19-23(29(22)40)30(41)42)17-26(24)36-14-12-35(13-15-36)10-4-5-11-37-28(39)18-27(34-31(37)43)33-20-6-2-1-3-7-20/h1-3,6-7,16-19,21,33H,4-5,8-15H2,(H,34,43)(H,41,42)
InChIKeyBYVGRESTQAOAGC-UHFFFAOYSA-N
MW588.64 g/mol
LogP3.37
Rot. Bonds10

About 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11721265) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID11721265
Molecular FormulaC31H33FN6O5
Molecular Weight588.64 g/mol
Exact Mass588.25
IUPAC Name7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O
InChIInChI=1S/C31H33FN6O5/c32-24-16-22-25(38(21-8-9-21)19-23(29(22)40)30(41)42)17-26(24)36-14-12-35(13-15-36)10-4-5-11-37-28(39)18-27(34-31(37)43)33-20-6-2-1-3-7-20/h1-3,6-7,16-19,21,33H,4-5,8-15H2,(H,34,43)(H,41,42)
InChIKeyBYVGRESTQAOAGC-UHFFFAOYSA-N
XLogP3.37
TPSA132.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11721265) is 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O.
What is the InChIKey of 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BYVGRESTQAOAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5/c32-24-16-22-25(38(21-8-9-21)19-23(29(22)40)30(41)42)17-26(24)36-14-12-35(13-15-36)10-4-5-11-37-28(39)18-27(34-31(37)43)33-20-6-2-1-3-7-20/h1-3,6-7,16-19,21,33H,4-5,8-15H2,(H,34,43)(H,41,42).
What are the key properties of 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 588.64 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(6-anilino-2,4-dioxo-1H-pyrimidin-3-yl)butyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11721265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).