methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate

C30H44N2O6S — CID 68848363

About methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate

methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate (PubChem CID 68848363) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 68848363
• Molecular Formula: C30H44N2O6S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.29
• IUPAC Name: methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate
• SMILES: COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)OC)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
• InChI: InChI=1S/C30H44N2O6S/c1-22-10-14-28(15-11-22)39(34,35)32-20-27(13-12-26(32)19-30(3,4)29(33)37-6)38-21-24-17-23(2)31-25(18-24)9-7-8-16-36-5/h10-11,14-15,17-18,26-27H,7-9,12-13,16,19-21H2,1-6H3/t26-,27+/m0/s1
• InChIKey: GHRUNBBBRHCJID-RRPNLBNLSA-N
• XLogP: 5.00
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate (CID 68848363) is methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate is COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)OC)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.

What is the InChIKey of methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate?

The InChIKey is GHRUNBBBRHCJID-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-22-10-14-28(15-11-22)39(34,35)32-20-27(13-12-26(32)19-30(3,4)29(33)37-6)38-21-24-17-23(2)31-25(18-24)9-7-8-16-36-5/h10-11,14-15,17-18,26-27H,7-9,12-13,16,19-21H2,1-6H3/t26-,27+/m0/s1.

What are the key properties of methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate?

methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 560.76 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 68848363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).