but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate

C33H40N4O8 — CID 70514159

About but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate

but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate (PubChem CID 70514159) has the molecular formula C33H40N4O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate.

Molecular Properties

• Compound Name: but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate
• PubChem CID: 70514159
• Molecular Formula: C33H40N4O8
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.28
• IUPAC Name: but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate
• SMILES: CCCCCCC=CC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)c2ccccc2C1=O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C29H36N4O4.C4H4O4/c1-2-3-4-5-6-7-15-27(34)37-23(22-33-28(35)24-12-8-9-13-25(24)29(33)36)21-31-17-19-32(20-18-31)26-14-10-11-16-30-26;5-3(6)1-2-4(7)8/h7-16,23H,2-6,17-22H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: PYFQJZVIRLTOJT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 157.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate?

The IUPAC name of but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate (CID 70514159) is but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate.

What is the SMILES notation for but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate?

The canonical SMILES for but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate is CCCCCCC=CC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)c2ccccc2C1=O.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate?

The InChIKey is PYFQJZVIRLTOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4.C4H4O4/c1-2-3-4-5-6-7-15-27(34)37-23(22-33-28(35)24-12-8-9-13-25(24)29(33)36)21-31-17-19-32(20-18-31)26-14-10-11-16-30-26;5-3(6)1-2-4(7)8/h7-16,23H,2-6,17-22H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate?

but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate has a molecular weight of 620.70 g/mol, XLogP of 3.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate is sourced from PubChem (CID 70514159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).