bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate

C34H44N4O12 — CID 6448270

IUPACbis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H36N4O4.2C4H4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23;2*5-3(6)1-2-4(7)8/h5-8,11,13,20-22H,2-4,9-10,12,14-19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQWOYVHCWTMASEI-LVEZLNDCSA-N
MW700.74 g/mol
LogP2.07
Rot. Bonds14

About bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate

bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate (PubChem CID 6448270) has the molecular formula C34H44N4O12 and a molecular weight of 700.74 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
PubChem CID6448270
Molecular FormulaC34H44N4O12
Molecular Weight700.74 g/mol
Exact Mass700.30
IUPAC Namebis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H36N4O4.2C4H4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23;2*5-3(6)1-2-4(7)8/h5-8,11,13,20-22H,2-4,9-10,12,14-19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQWOYVHCWTMASEI-LVEZLNDCSA-N
XLogP2.07
TPSA232.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate (CID 6448270) is bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The InChIKey is QWOYVHCWTMASEI-LVEZLNDCSA-N. The full InChI is InChI=1S/C26H36N4O4.2C4H4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23;2*5-3(6)1-2-4(7)8/h5-8,11,13,20-22H,2-4,9-10,12,14-19H2,1H3;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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate has a molecular weight of 700.74 g/mol, XLogP of 2.07, 14 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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 6448270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).