bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate

C36H44N4O12 — CID 6448274

IUPACbis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(C3)C2C1=O)C1CCCCC1
InChIInChI=1S/C28H36N4O4.2C4H4O4/c33-26-24-20-9-10-21(16-20)25(24)27(34)32(26)18-22(36-28(35)19-6-2-1-3-7-19)17-30-12-14-31(15-13-30)23-8-4-5-11-29-23;2*5-3(6)1-2-4(7)8/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOJRHMOGSWVPNGO-LVEZLNDCSA-N
MW724.76 g/mol
LogP1.93
Rot. Bonds11

About bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate

bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate (PubChem CID 6448274) has the molecular formula C36H44N4O12 and a molecular weight of 724.76 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
PubChem CID6448274
Molecular FormulaC36H44N4O12
Molecular Weight724.76 g/mol
Exact Mass724.30
IUPAC Namebis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(C3)C2C1=O)C1CCCCC1
InChIInChI=1S/C28H36N4O4.2C4H4O4/c33-26-24-20-9-10-21(16-20)25(24)27(34)32(26)18-22(36-28(35)19-6-2-1-3-7-19)17-30-12-14-31(15-13-30)23-8-4-5-11-29-23;2*5-3(6)1-2-4(7)8/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOJRHMOGSWVPNGO-LVEZLNDCSA-N
XLogP1.93
TPSA232.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
The IUPAC name of bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate (CID 6448274) is bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(C3)C2C1=O)C1CCCCC1.
What is the InChIKey of bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
The InChIKey is OJRHMOGSWVPNGO-LVEZLNDCSA-N. The full InChI is InChI=1S/C28H36N4O4.2C4H4O4/c33-26-24-20-9-10-21(16-20)25(24)27(34)32(26)18-22(36-28(35)19-6-2-1-3-7-19)17-30-12-14-31(15-13-30)23-8-4-5-11-29-23;2*5-3(6)1-2-4(7)8/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate?
bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate has a molecular weight of 724.76 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 6448274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).