ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate

C29H27N3O6 — CID 23543985

IUPACethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(=O)c2ccccc2)c1=O
InChIInChI=1S/C29H27N3O6/c1-2-37-29(36)25-26(30-14-16-31(17-15-30)27(34)24-13-8-18-38-24)21-11-6-7-12-22(21)32(28(25)35)19-23(33)20-9-4-3-5-10-20/h3-13,18H,2,14-17,19H2,1H3
InChIKeyJOWZJMWTMZGGSX-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.62
Rot. Bonds7

About ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate (PubChem CID 23543985) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
PubChem CID23543985
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(=O)c2ccccc2)c1=O
InChIInChI=1S/C29H27N3O6/c1-2-37-29(36)25-26(30-14-16-31(17-15-30)27(34)24-13-8-18-38-24)21-11-6-7-12-22(21)32(28(25)35)19-23(33)20-9-4-3-5-10-20/h3-13,18H,2,14-17,19H2,1H3
InChIKeyJOWZJMWTMZGGSX-UHFFFAOYSA-N
XLogP3.62
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate (CID 23543985) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(=O)c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate?
The InChIKey is JOWZJMWTMZGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-2-37-29(36)25-26(30-14-16-31(17-15-30)27(34)24-13-8-18-38-24)21-11-6-7-12-22(21)32(28(25)35)19-23(33)20-9-4-3-5-10-20/h3-13,18H,2,14-17,19H2,1H3.
What are the key properties of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate?
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate is sourced from PubChem (CID 23543985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).