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

C30H29N5O8 — CID 70514089

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

but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate (PubChem CID 70514089) has the molecular formula C30H29N5O8 and a molecular weight of 587.59 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] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate
• PubChem CID: 70514089
• Molecular Formula: C30H29N5O8
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.20
• IUPAC Name: but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate
• SMILES: O=C(O)C=CC(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)c2ccccc2C1=O)c1cccnc1
• InChI: InChI=1S/C26H25N5O4.C4H4O4/c32-24-21-7-1-2-8-22(21)25(33)31(24)18-20(35-26(34)19-6-5-10-27-16-19)17-29-12-14-30(15-13-29)23-9-3-4-11-28-23;5-3(6)1-2-4(7)8/h1-11,16,20H,12-15,17-18H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: RISABEVKOCISGF-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 170.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate?

The IUPAC name of but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate (CID 70514089) is but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate.

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] pyridine-3-carboxylate?

The canonical SMILES for but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate is O=C(O)C=CC(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)c2ccccc2C1=O)c1cccnc1.

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] pyridine-3-carboxylate?

The InChIKey is RISABEVKOCISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4.C4H4O4/c32-24-21-7-1-2-8-22(21)25(33)31(24)18-20(35-26(34)19-6-5-10-27-16-19)17-29-12-14-30(15-13-29)23-9-3-4-11-28-23;5-3(6)1-2-4(7)8/h1-11,16,20H,12-15,17-18H2;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] pyridine-3-carboxylate?

but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate has a molecular weight of 587.59 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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] pyridine-3-carboxylate is sourced from PubChem (CID 70514089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).