ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate

C26H33N3O5 — CID 71189056

IUPACethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)C3=CCCO3)CC2)c2ccccc2n(CC(C)(C)C)c1=O
InChIInChI=1S/C26H33N3O5/c1-5-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-11-8-16-34-20)18-9-6-7-10-19(18)29(24(21)31)17-26(2,3)4/h6-7,9-11H,5,8,12-17H2,1-4H3
InChIKeyVIVVTFBDOZUCNL-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate

ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate (PubChem CID 71189056) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate
PubChem CID71189056
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)C3=CCCO3)CC2)c2ccccc2n(CC(C)(C)C)c1=O
InChIInChI=1S/C26H33N3O5/c1-5-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-11-8-16-34-20)18-9-6-7-10-19(18)29(24(21)31)17-26(2,3)4/h6-7,9-11H,5,8,12-17H2,1-4H3
InChIKeyVIVVTFBDOZUCNL-UHFFFAOYSA-N
XLogP3.18
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate (CID 71189056) is ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)C3=CCCO3)CC2)c2ccccc2n(CC(C)(C)C)c1=O.
What is the InChIKey of ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate?
The InChIKey is VIVVTFBDOZUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-11-8-16-34-20)18-9-6-7-10-19(18)29(24(21)31)17-26(2,3)4/h6-7,9-11H,5,8,12-17H2,1-4H3.
What are the key properties of ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate?
ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71189056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).