3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

C28H47N3O4 — CID 24853395

About 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 24853395) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 24853395
• Molecular Formula: C28H47N3O4
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.36
• IUPAC Name: 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
• SMILES: COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)NCC3CCOCC3)NC2)cc(C)n1
• InChI: InChI=1S/C28H47N3O4/c1-21-15-23(16-24(31-21)7-5-6-12-33-4)20-35-26-9-8-25(29-19-26)17-28(2,3)27(32)30-18-22-10-13-34-14-11-22/h15-16,22,25-26,29H,5-14,17-20H2,1-4H3,(H,30,32)/t25-,26+/m0/s1
• InChIKey: LWTGYCQIESZIGQ-IZZNHLLZSA-N
• XLogP: 3.96
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The IUPAC name of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 24853395) is 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The canonical SMILES for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)NCC3CCOCC3)NC2)cc(C)n1.

What is the InChIKey of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

The InChIKey is LWTGYCQIESZIGQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-21-15-23(16-24(31-21)7-5-6-12-33-4)20-35-26-9-8-25(29-19-26)17-28(2,3)27(32)30-18-22-10-13-34-14-11-22/h15-16,22,25-26,29H,5-14,17-20H2,1-4H3,(H,30,32)/t25-,26+/m0/s1.

What are the key properties of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?

3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 489.70 g/mol, XLogP of 3.96, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]piperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 24853395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).