N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C32H50N4O3 — CID 143024229

About N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 143024229) has the molecular formula C32H50N4O3 and a molecular weight of 538.78 g/mol. Its IUPAC name is N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 143024229
• Molecular Formula: C32H50N4O3
• Molecular Weight: 538.78 g/mol
• Exact Mass: 538.39
• IUPAC Name: N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)CC(=O)N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C32H50N4O3/c1-23(2)30(33-31(38)28-14-10-11-18-36(28)24(3)4)32(39)34(6)19-15-25(5)22-29(37)35-20-16-27(17-21-35)26-12-8-7-9-13-26/h7-9,12-13,15,23-24,27-28,30H,10-11,14,16-22H2,1-6H3,(H,33,38)/b25-15+
• InChIKey: QLDLUIAXWMINOB-MFKUBSTISA-N
• XLogP: 4.59
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 143024229) is N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)CC(=O)N1CCC(c2ccccc2)CC1.

What is the InChIKey of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is QLDLUIAXWMINOB-MFKUBSTISA-N. The full InChI is InChI=1S/C32H50N4O3/c1-23(2)30(33-31(38)28-14-10-11-18-36(28)24(3)4)32(39)34(6)19-15-25(5)22-29(37)35-20-16-27(17-21-35)26-12-8-7-9-13-26/h7-9,12-13,15,23-24,27-28,30H,10-11,14,16-22H2,1-6H3,(H,33,38)/b25-15+.

What are the key properties of N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 538.78 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[methyl-[(E)-3-methyl-5-oxo-5-(4-phenylpiperidin-1-yl)pent-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 143024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).