1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone

C30H47NO2S2 — CID 163972785

IUPAC1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone
SMILESCC(C)(C)c1cc(SC2CCCC[C@@H]2SCC(=O)N2CC3CCC(CC3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H47NO2S2/c1-29(2,3)23-15-22(16-24(28(23)33)30(4,5)6)35-26-10-8-7-9-25(26)34-19-27(32)31-17-20-11-12-21(18-31)14-13-20/h15-16,20-21,25-26,33H,7-14,17-19H2,1-6H3/t20?,21?,25-,26?/m0/s1
InChIKeySRMKXPZRHHPYDX-HKKZHJGJSA-N
MW517.85 g/mol
LogP7.77
Rot. Bonds5

About 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone

1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone (PubChem CID 163972785) has the molecular formula C30H47NO2S2 and a molecular weight of 517.85 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone
PubChem CID163972785
Molecular FormulaC30H47NO2S2
Molecular Weight517.85 g/mol
Exact Mass517.30
IUPAC Name1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone
SMILESCC(C)(C)c1cc(SC2CCCC[C@@H]2SCC(=O)N2CC3CCC(CC3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H47NO2S2/c1-29(2,3)23-15-22(16-24(28(23)33)30(4,5)6)35-26-10-8-7-9-25(26)34-19-27(32)31-17-20-11-12-21(18-31)14-13-20/h15-16,20-21,25-26,33H,7-14,17-19H2,1-6H3/t20?,21?,25-,26?/m0/s1
InChIKeySRMKXPZRHHPYDX-HKKZHJGJSA-N
XLogP7.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone?
The IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone (CID 163972785) is 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone?
The canonical SMILES for 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone is CC(C)(C)c1cc(SC2CCCC[C@@H]2SCC(=O)N2CC3CCC(CC3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone?
The InChIKey is SRMKXPZRHHPYDX-HKKZHJGJSA-N. The full InChI is InChI=1S/C30H47NO2S2/c1-29(2,3)23-15-22(16-24(28(23)33)30(4,5)6)35-26-10-8-7-9-25(26)34-19-27(32)31-17-20-11-12-21(18-31)14-13-20/h15-16,20-21,25-26,33H,7-14,17-19H2,1-6H3/t20?,21?,25-,26?/m0/s1.
What are the key properties of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone?
1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone has a molecular weight of 517.85 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-[(1S)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclohexyl]sulfanylethanone is sourced from PubChem (CID 163972785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).