bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate

C22H29N3O10 — CID 54585114

IUPACbis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCN(c2ccccn2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H21N3O2.2C4H4O4/c1-12(11-14(18)19-2)16-7-9-17(10-8-16)13-5-3-4-6-15-13;2*5-3(6)1-2-4(7)8/h3-6,12H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyPTJLUJOXDMAMBD-SPIKMXEPSA-N
MW495.49 g/mol
LogP0.58
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate

bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate (PubChem CID 54585114) has the molecular formula C22H29N3O10 and a molecular weight of 495.49 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate
PubChem CID54585114
Molecular FormulaC22H29N3O10
Molecular Weight495.49 g/mol
Exact Mass495.19
IUPAC Namebis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCN(c2ccccn2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H21N3O2.2C4H4O4/c1-12(11-14(18)19-2)16-7-9-17(10-8-16)13-5-3-4-6-15-13;2*5-3(6)1-2-4(7)8/h3-6,12H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyPTJLUJOXDMAMBD-SPIKMXEPSA-N
XLogP0.58
TPSA194.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 50.58
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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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate?
The IUPAC name of bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate (CID 54585114) is bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate?
The canonical SMILES for bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate is COC(=O)CC(C)N1CCN(c2ccccn2)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);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate?
The InChIKey is PTJLUJOXDMAMBD-SPIKMXEPSA-N. The full InChI is InChI=1S/C14H21N3O2.2C4H4O4/c1-12(11-14(18)19-2)16-7-9-17(10-8-16)13-5-3-4-6-15-13;2*5-3(6)1-2-4(7)8/h3-6,12H,7-11H2,1-2H3;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);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate?
bis((Z)-but-2-enedioic acid);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate has a molecular weight of 495.49 g/mol, XLogP of 0.58, 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);methyl 3-(4-pyridin-2-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 54585114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).