4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate

C32H51N3O10 — CID 122436307

About 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate

4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (PubChem CID 122436307) has the molecular formula C32H51N3O10 and a molecular weight of 637.77 g/mol. Its IUPAC name is 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
• PubChem CID: 122436307
• Molecular Formula: C32H51N3O10
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.36
• IUPAC Name: 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
• SMILES: O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCCCN1CCOCC1)OCCCCN1CCOCC1
• InChI: InChI=1S/C32H51N3O10/c36-29(42-20-6-4-12-33-16-22-40-23-17-33)8-9-31(38)44-27-28(26-35-14-2-1-3-15-35)45-32(39)11-10-30(37)43-21-7-5-13-34-18-24-41-25-19-34/h8-11,28H,1-7,12-27H2/b9-8+,11-10+
• InChIKey: UMVNAWDBWVZACX-BNFZFUHLSA-N
• XLogP: 1.35
• TPSA: 133.38 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?

The IUPAC name of 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate (CID 122436307) is 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?

The canonical SMILES for 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCCCN1CCOCC1)OCCCCN1CCOCC1.

What is the InChIKey of 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?

The InChIKey is UMVNAWDBWVZACX-BNFZFUHLSA-N. The full InChI is InChI=1S/C32H51N3O10/c36-29(42-20-6-4-12-33-16-22-40-23-17-33)8-9-31(38)44-27-28(26-35-14-2-1-3-15-35)45-32(39)11-10-30(37)43-21-7-5-13-34-18-24-41-25-19-34/h8-11,28H,1-7,12-27H2/b9-8+,11-10+.

What are the key properties of 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate?

4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate has a molecular weight of 637.77 g/mol, XLogP of 1.35, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 122436307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).