bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate

C21H27N3O10 — CID 6434550

IUPACbis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate
SMILESCN1CCN(CCOC(=O)c2cccnc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19N3O2.2C4H4O4/c1-15-5-7-16(8-6-15)9-10-18-13(17)12-3-2-4-14-11-12;2*5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyPOKNPNHOYAPFJP-SPIKMXEPSA-N
MW481.46 g/mol
LogP-0.09
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate

bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate (PubChem CID 6434550) has the molecular formula C21H27N3O10 and a molecular weight of 481.46 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate
PubChem CID6434550
Molecular FormulaC21H27N3O10
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Namebis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate
SMILESCN1CCN(CCOC(=O)c2cccnc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19N3O2.2C4H4O4/c1-15-5-7-16(8-6-15)9-10-18-13(17)12-3-2-4-14-11-12;2*5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyPOKNPNHOYAPFJP-SPIKMXEPSA-N
XLogP-0.09
TPSA194.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl pyridine-3-carboxylate;hydrochloride
CID 50944397
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
CID 6434410
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
CID 174331907
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 171150767
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23802850
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate (CID 6434550) is bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate is CN1CCN(CCOC(=O)c2cccnc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate?
The InChIKey is POKNPNHOYAPFJP-SPIKMXEPSA-N. The full InChI is InChI=1S/C13H19N3O2.2C4H4O4/c1-15-5-7-16(8-6-15)9-10-18-13(17)12-3-2-4-14-11-12;2*5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3;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-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate?
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate has a molecular weight of 481.46 g/mol, XLogP of -0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate is sourced from PubChem (CID 6434550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).