ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate

C34H55N3O5 — CID 142188022

IUPACethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCC.CC.CC.CC.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(C)(C)C)c1=O
InChIInChI=1S/C26H31N3O5.4C2H6/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;4*1-2/h6-11,16H,5,12-15,17H2,1-4H3;4*1-2H3
InChIKeyXHGWOCNBJKIJDO-UHFFFAOYSA-N
MW585.83 g/mol
LogP7.88
Rot. Bonds5

About ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate

ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (PubChem CID 142188022) has the molecular formula C34H55N3O5 and a molecular weight of 585.83 g/mol. Its IUPAC name is ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
PubChem CID142188022
Molecular FormulaC34H55N3O5
Molecular Weight585.83 g/mol
Exact Mass585.41
IUPAC Nameethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCC.CC.CC.CC.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(C)(C)C)c1=O
InChIInChI=1S/C26H31N3O5.4C2H6/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;4*1-2/h6-11,16H,5,12-15,17H2,1-4H3;4*1-2H3
InChIKeyXHGWOCNBJKIJDO-UHFFFAOYSA-N
XLogP7.88
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 23543888
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 23543892
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890
ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(3H-pyrrole-5-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 158316613
ethyl 4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-(2,2-dimethylpropyl)-2-oxoquinoline-3-carboxylate
CID 71189056
ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
CID 23543978
ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carboxylate
CID 159746864
ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
CID 158149910
ethyl 4-(4-benzylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 158043569
ethyl 7-[4-(furan-2-carbonyl)piperazin-1-yl]-5-oxo-4-phenacylthieno[3,2-b]pyridine-6-carboxylate
CID 59702117
3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 162598894

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate (CID 142188022) is ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is CC.CC.CC.CC.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(C)(C)C)c1=O.
What is the InChIKey of ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The InChIKey is XHGWOCNBJKIJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5.4C2H6/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;4*1-2/h6-11,16H,5,12-15,17H2,1-4H3;4*1-2H3.
What are the key properties of ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate has a molecular weight of 585.83 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 142188022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).