(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate

C20H23N3O6 — CID 126476747

IUPAC(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3ccccc3n2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19N3O2.C4H4O4/c1-2-21-16(20)19-11-9-18(10-12-19)15-8-7-13-5-3-4-6-14(13)17-15;5-3(6)1-2-4(7)8/h3-8H,2,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYIXYQFXRPJHIQZ-BTJKTKAUSA-N
MW401.42 g/mol
LogP2.23
Rot. Bonds4

About (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate

(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate (PubChem CID 126476747) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
PubChem CID126476747
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3ccccc3n2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19N3O2.C4H4O4/c1-2-21-16(20)19-11-9-18(10-12-19)15-8-7-13-5-3-4-6-14(13)17-15;5-3(6)1-2-4(7)8/h3-8H,2,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYIXYQFXRPJHIQZ-BTJKTKAUSA-N
XLogP2.23
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
CID 6507948
bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
CID 6420043
2-amino-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 3063580
phenyl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 23879424
2,2-dimethyl-1-(4-quinolin-2-ylpiperazin-1-yl)propan-1-one
CID 108741550
2-[4-[2-oxo-2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 4310270
ethyl 4-(5-bromo-6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 103915053
3,3-diphenyl-1-(4-quinolin-2-ylpiperazin-1-yl)propan-1-one
CID 108741630
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
CID 158143559
2-piperidin-1-yl-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 567081

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate (CID 126476747) is (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc3ccccc3n2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate?
The InChIKey is YIXYQFXRPJHIQZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19N3O2.C4H4O4/c1-2-21-16(20)19-11-9-18(10-12-19)15-8-7-13-5-3-4-6-14(13)17-15;5-3(6)1-2-4(7)8/h3-8H,2,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate?
(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 126476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).