(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline

C17H19N3O4 — CID 6507948

IUPAC(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C/C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYJJDHZHSCTBII-WLHGVMLRSA-N
MW329.36 g/mol
LogP1.36
Rot. Bonds3

About (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline

(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline (PubChem CID 6507948) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
PubChem CID6507948
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C/C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYJJDHZHSCTBII-WLHGVMLRSA-N
XLogP1.36
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
CID 6420043
(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 126476747
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
CID 158143559
bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline
CID 12672138
(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline
CID 67096236
(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
CID 158963891
phenyl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 23879424
piperidin-4-yl-(1-quinolin-2-ylpiperidin-4-yl)methanol;2,2,2-trifluoroacetic acid
CID 167966208
bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline
CID 12672141
2-piperazin-1-ylquinoline-3-carboxylic acid
CID 19763543
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
2-amino-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 3063580

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline (CID 6507948) is (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline is O=C(O)/C=C/C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
The InChIKey is QYJJDHZHSCTBII-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline?
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline has a molecular weight of 329.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-piperazin-1-ylquinoline is sourced from PubChem (CID 6507948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).