bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline

C21H23N3O8 — CID 6420043

IUPACbis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H15N3.2C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;2*5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyVAOSOCRJSSWBEQ-SPIKMXEPSA-N
MW445.43 g/mol
LogP1.07
Rot. Bonds5

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

bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline (PubChem CID 6420043) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
PubChem CID6420043
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Namebis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H15N3.2C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;2*5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyVAOSOCRJSSWBEQ-SPIKMXEPSA-N
XLogP1.07
TPSA177.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
CID 6507948
(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
2,2-dimethyl-1-(4-quinolin-2-ylpiperazin-1-yl)propan-1-one
CID 108741550
2-amino-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 3063580

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline (CID 6420043) is bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline?
The InChIKey is VAOSOCRJSSWBEQ-SPIKMXEPSA-N. The full InChI is InChI=1S/C13H15N3.2C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;2*5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline?
bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline has a molecular weight of 445.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline is sourced from PubChem (CID 6420043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).