(E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate

C27H36N4O8 — CID 6448269

IUPAC(E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)CCC1=O)C1CCCCC1
InChIInChI=1S/C23H32N4O4.C4H4O4/c28-21-9-10-22(29)27(21)17-19(31-23(30)18-6-2-1-3-7-18)16-25-12-14-26(15-13-25)20-8-4-5-11-24-20;5-3(6)1-2-4(7)8/h4-5,8,11,18-19H,1-3,6-7,9-10,12-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVSFMELQCNYRJMG-WLHGVMLRSA-N
MW544.61 g/mol
LogP1.56
Rot. Bonds9

About (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate

(E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate (PubChem CID 6448269) has the molecular formula C27H36N4O8 and a molecular weight of 544.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
PubChem CID6448269
Molecular FormulaC27H36N4O8
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name(E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)CCC1=O)C1CCCCC1
InChIInChI=1S/C23H32N4O4.C4H4O4/c28-21-9-10-22(29)27(21)17-19(31-23(30)18-6-2-1-3-7-18)16-25-12-14-26(15-13-25)20-8-4-5-11-24-20;5-3(6)1-2-4(7)8/h4-5,8,11,18-19H,1-3,6-7,9-10,12-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVSFMELQCNYRJMG-WLHGVMLRSA-N
XLogP1.56
TPSA157.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
The IUPAC name of (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate (CID 6448269) is (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate is O=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)CCC1=O)C1CCCCC1.
What is the InChIKey of (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
The InChIKey is VSFMELQCNYRJMG-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H32N4O4.C4H4O4/c28-21-9-10-22(29)27(21)17-19(31-23(30)18-6-2-1-3-7-18)16-25-12-14-26(15-13-25)20-8-4-5-11-24-20;5-3(6)1-2-4(7)8/h4-5,8,11,18-19H,1-3,6-7,9-10,12-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
(E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate has a molecular weight of 544.61 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[1-(2,5-dioxopyrrolidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 6448269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).