2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone

C37H45NO5SSi — CID 71658015

IUPAC2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C37H45NO5SSi/c1-26-17-21-31(22-18-26)44(41,42)38-24-30(23-33(39)27-19-20-27)35(36(40)29-15-11-8-12-16-29)34(28-13-9-7-10-14-28)32(38)25-43-45(5,6)37(2,3)4/h7-18,21-22,27,30,32H,19-20,23-25H2,1-6H3/t30-,32-/m0/s1
InChIKeyJVMRERKATBTXLQ-CDZUIXILSA-N
MW643.92 g/mol
LogP7.71
Rot. Bonds11

About 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone

2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (PubChem CID 71658015) has the molecular formula C37H45NO5SSi and a molecular weight of 643.92 g/mol. Its IUPAC name is 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
PubChem CID71658015
Molecular FormulaC37H45NO5SSi
Molecular Weight643.92 g/mol
Exact Mass643.28
IUPAC Name2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C37H45NO5SSi/c1-26-17-21-31(22-18-26)44(41,42)38-24-30(23-33(39)27-19-20-27)35(36(40)29-15-11-8-12-16-29)34(28-13-9-7-10-14-28)32(38)25-43-45(5,6)37(2,3)4/h7-18,21-22,27,30,32H,19-20,23-25H2,1-6H3/t30-,32-/m0/s1
InChIKeyJVMRERKATBTXLQ-CDZUIXILSA-N
XLogP7.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.92
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone (CID 71658015) is 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C3CC3)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
The InChIKey is JVMRERKATBTXLQ-CDZUIXILSA-N. The full InChI is InChI=1S/C37H45NO5SSi/c1-26-17-21-31(22-18-26)44(41,42)38-24-30(23-33(39)27-19-20-27)35(36(40)29-15-11-8-12-16-29)34(28-13-9-7-10-14-28)32(38)25-43-45(5,6)37(2,3)4/h7-18,21-22,27,30,32H,19-20,23-25H2,1-6H3/t30-,32-/m0/s1.
What are the key properties of 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone?
2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone has a molecular weight of 643.92 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-4-benzoyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-1-cyclopropylethanone is sourced from PubChem (CID 71658015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).