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

C34H56N2O5SSi — CID 68847445

IUPAC[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=1S/C34H56N2O5SSi/c1-25(2)43(26(3)4,27(5)6)41-24-32-15-16-33(22-36(32)42(37,38)34-17-13-28(7)14-18-34)40-23-30-20-29(8)35-31(21-30)12-10-11-19-39-9/h13-14,17-18,20-21,25-27,32-33H,10-12,15-16,19,22-24H2,1-9H3/t32-,33+/m0/s1
InChIKeyADMAQLZEFUWOPE-JHOUSYSJSA-N
MW632.98 g/mol
LogP7.60
Rot. Bonds16

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

[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 68847445) has the molecular formula C34H56N2O5SSi and a molecular weight of 632.98 g/mol. Its IUPAC name is [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane
PubChem CID68847445
Molecular FormulaC34H56N2O5SSi
Molecular Weight632.98 g/mol
Exact Mass632.37
IUPAC Name[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=1S/C34H56N2O5SSi/c1-25(2)43(26(3)4,27(5)6)41-24-32-15-16-33(22-36(32)42(37,38)34-17-13-28(7)14-18-34)40-23-30-20-29(8)35-31(21-30)12-10-11-19-39-9/h13-14,17-18,20-21,25-27,32-33H,10-12,15-16,19,22-24H2,1-9H3/t32-,33+/m0/s1
InChIKeyADMAQLZEFUWOPE-JHOUSYSJSA-N
XLogP7.60
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.98
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane (CID 68847445) is [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane is COCCCCc1cc(CO[C@@H]2CC[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.
What is the InChIKey of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is ADMAQLZEFUWOPE-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H56N2O5SSi/c1-25(2)43(26(3)4,27(5)6)41-24-32-15-16-33(22-36(32)42(37,38)34-17-13-28(7)14-18-34)40-23-30-20-29(8)35-31(21-30)12-10-11-19-39-9/h13-14,17-18,20-21,25-27,32-33H,10-12,15-16,19,22-24H2,1-9H3/t32-,33+/m0/s1.
What are the key properties of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane?
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 632.98 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 68847445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).