ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate

About ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10416922) has the molecular formula C36H43FN6O5 and a molecular weight of 658.78 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name	ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID	10416922
Molecular Formula	C36H43FN6O5
Molecular Weight	658.78 g/mol
Exact Mass	658.33
IUPAC Name	ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILES	CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccc(C)c(CC)c5)[nH]c4=O)CC3)c(F)cc2c1=O
InChI	InChI=1S/C36H43FN6O5/c1-4-24-18-25(9-8-23(24)3)38-32-21-33(44)42(36(47)39-32)13-7-6-12-40-14-16-41(17-15-40)31-20-30-27(19-29(31)37)34(45)28(35(46)48-5-2)22-43(30)26-10-11-26/h8-9,18-22,26,38H,4-7,10-17H2,1-3H3,(H,39,47)
InChIKey	FKKVBJQNRRLLLI-UHFFFAOYSA-N
XLogP	4.72
TPSA	121.67 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 10416922) is ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccc(C)c(CC)c5)[nH]c4=O)CC3)c(F)cc2c1=O.

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

The InChIKey is FKKVBJQNRRLLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN6O5/c1-4-24-18-25(9-8-23(24)3)38-32-21-33(44)42(36(47)39-32)13-7-6-12-40-14-16-41(17-15-40)31-20-30-27(19-29(31)37)34(45)28(35(46)48-5-2)22-43(30)26-10-11-26/h8-9,18-22,26,38H,4-7,10-17H2,1-3H3,(H,39,47).

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

ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 658.78 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10416922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).