bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate

C38H54N4O12 — CID 6448275

About bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate

bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate (PubChem CID 6448275) has the molecular formula C38H54N4O12 and a molecular weight of 758.87 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
• PubChem CID: 6448275
• Molecular Formula: C38H54N4O12
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.37
• IUPAC Name: bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
• SMILES: CCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CCCCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C30H46N4O4.2C4H4O4/c1-2-3-4-5-6-7-8-16-28(35)38-24(23-34-29(36)25-13-9-10-14-26(25)30(34)37)22-32-18-20-33(21-19-32)27-15-11-12-17-31-27;2*5-3(6)1-2-4(7)8/h11-12,15,17,24-26H,2-10,13-14,16,18-23H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: FXJZRGQWHVLWDC-LVEZLNDCSA-N
• XLogP: 3.85
• TPSA: 232.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?

The IUPAC name of bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate (CID 6448275) is bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate.

What is the SMILES notation for bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?

The canonical SMILES for bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate is CCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CCCCC2C1=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,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?

The InChIKey is FXJZRGQWHVLWDC-LVEZLNDCSA-N. The full InChI is InChI=1S/C30H46N4O4.2C4H4O4/c1-2-3-4-5-6-7-8-16-28(35)38-24(23-34-29(36)25-13-9-10-14-26(25)30(34)37)22-32-18-20-33(21-19-32)27-15-11-12-17-31-27;2*5-3(6)1-2-4(7)8/h11-12,15,17,24-26H,2-10,13-14,16,18-23H2,1H3;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,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate?

bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate has a molecular weight of 758.87 g/mol, XLogP of 3.85, 18 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,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate is sourced from PubChem (CID 6448275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).