3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

C35H53N3O6S — CID 68893128

IUPAC3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)NCC3CCOCC3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=1S/C35H53N3O6S/c1-26-9-13-33(14-10-26)45(40,41)38-24-32(44-25-29-20-27(2)37-30(21-29)8-6-7-17-42-5)12-11-31(38)22-35(3,4)34(39)36-23-28-15-18-43-19-16-28/h9-10,13-14,20-21,28,31-32H,6-8,11-12,15-19,22-25H2,1-5H3,(H,36,39)/t31-,32+/m0/s1
InChIKeyWAYROQQSLPKAJW-AJQTZOPKSA-N
MW643.89 g/mol
LogP5.37
Rot. Bonds15

About 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide

3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 68893128) has the molecular formula C35H53N3O6S and a molecular weight of 643.89 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID68893128
Molecular FormulaC35H53N3O6S
Molecular Weight643.89 g/mol
Exact Mass643.37
IUPAC Name3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)NCC3CCOCC3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=1S/C35H53N3O6S/c1-26-9-13-33(14-10-26)45(40,41)38-24-32(44-25-29-20-27(2)37-30(21-29)8-6-7-17-42-5)12-11-31(38)22-35(3,4)34(39)36-23-28-15-18-43-19-16-28/h9-10,13-14,20-21,28,31-32H,6-8,11-12,15-19,22-25H2,1-5H3,(H,36,39)/t31-,32+/m0/s1
InChIKeyWAYROQQSLPKAJW-AJQTZOPKSA-N
XLogP5.37
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-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]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide (CID 68893128) is 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-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]-1-(4-methylphenyl)sulfonylpiperidin-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]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)NCC3CCOCC3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.
What is the InChIKey of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is WAYROQQSLPKAJW-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H53N3O6S/c1-26-9-13-33(14-10-26)45(40,41)38-24-32(44-25-29-20-27(2)37-30(21-29)8-6-7-17-42-5)12-11-31(38)22-35(3,4)34(39)36-23-28-15-18-43-19-16-28/h9-10,13-14,20-21,28,31-32H,6-8,11-12,15-19,22-25H2,1-5H3,(H,36,39)/t31-,32+/m0/s1.
What are the key properties of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide?
3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 643.89 g/mol, XLogP of 5.37, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 68893128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).