1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one

C30H45N3O2 — CID 158218746

About 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one

1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one (PubChem CID 158218746) has the molecular formula C30H45N3O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one
• PubChem CID: 158218746
• Molecular Formula: C30H45N3O2
• Molecular Weight: 479.71 g/mol
• Exact Mass: 479.35
• IUPAC Name: 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-c2nc(CN3CCC(C(=O)CCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c(C)c1
• InChI: InChI=1S/C30H45N3O2/c1-21-9-10-27(24(4)17-21)30-31-28(25(5)35-30)20-32-14-11-26(12-15-32)29(34)8-6-7-13-33-18-22(2)16-23(3)19-33/h9-10,17,22-23,26H,6-8,11-16,18-20H2,1-5H3/t22-,23+
• InChIKey: LUQXFYJOLIRSFE-ZRZAMGCNSA-N
• XLogP: 6.20
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one?

The IUPAC name of 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one (CID 158218746) is 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one.

What is the SMILES notation for 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one?

The canonical SMILES for 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one is Cc1ccc(-c2nc(CN3CCC(C(=O)CCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c(C)c1.

What is the InChIKey of 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one?

The InChIKey is LUQXFYJOLIRSFE-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H45N3O2/c1-21-9-10-27(24(4)17-21)30-31-28(25(5)35-30)20-32-14-11-26(12-15-32)29(34)8-6-7-13-33-18-22(2)16-23(3)19-33/h9-10,17,22-23,26H,6-8,11-16,18-20H2,1-5H3/t22-,23+.

What are the key properties of 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one?

1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one has a molecular weight of 479.71 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one is sourced from PubChem (CID 158218746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).