1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

C30H38BrN3O4 — CID 23723319

About 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 23723319) has the molecular formula C30H38BrN3O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 23723319
• Molecular Formula: C30H38BrN3O4
• Molecular Weight: 584.56 g/mol
• Exact Mass: 583.20
• IUPAC Name: 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• SMILES: COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)CCCCCBr)CC2)cc1
• InChI: InChI=1S/C30H38BrN3O4/c1-37-25-13-11-23(12-14-25)22-32-29(36)30(15-18-34(19-16-30)28(35)10-6-3-7-17-31)21-26-20-27(33-38-26)24-8-4-2-5-9-24/h2,4-5,8-9,11-14,26H,3,6-7,10,15-22H2,1H3,(H,32,36)
• InChIKey: UKUUVMBRKLYCIN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (CID 23723319) is 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)CCCCCBr)CC2)cc1.

What is the InChIKey of 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

The InChIKey is UKUUVMBRKLYCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O4/c1-37-25-13-11-23(12-14-25)22-32-29(36)30(15-18-34(19-16-30)28(35)10-6-3-7-17-31)21-26-20-27(33-38-26)24-8-4-2-5-9-24/h2,4-5,8-9,11-14,26H,3,6-7,10,15-22H2,1H3,(H,32,36).

What are the key properties of 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 584.56 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23723319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).