but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione

C30H31N5O7 — CID 70514091

About but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione

but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione (PubChem CID 70514091) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione
• PubChem CID: 70514091
• Molecular Formula: C30H31N5O7
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.22
• IUPAC Name: but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione
• SMILES: O=C(O)C=CC(=O)O.O=C1c2ccccc2C(=O)N1CC(CN1CCN(c2ccccn2)CC1)OCc1cccnc1
• InChI: InChI=1S/C26H27N5O3.C4H4O4/c32-25-22-7-1-2-8-23(22)26(33)31(25)18-21(34-19-20-6-5-10-27-16-20)17-29-12-14-30(15-13-29)24-9-3-4-11-28-24;5-3(6)1-2-4(7)8/h1-11,16,21H,12-15,17-19H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: LLQUDIBDZCHSSA-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione?

The IUPAC name of but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione (CID 70514091) is but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione.

What is the SMILES notation for but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione?

The canonical SMILES for but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione is O=C(O)C=CC(=O)O.O=C1c2ccccc2C(=O)N1CC(CN1CCN(c2ccccn2)CC1)OCc1cccnc1.

What is the InChIKey of but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione?

The InChIKey is LLQUDIBDZCHSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C4H4O4/c32-25-22-7-1-2-8-23(22)26(33)31(25)18-21(34-19-20-6-5-10-27-16-20)17-29-12-14-30(15-13-29)24-9-3-4-11-28-24;5-3(6)1-2-4(7)8/h1-11,16,21H,12-15,17-19H2;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione?

but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 573.61 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 70514091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).