1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C17H22N2O2S — CID 95164384

IUPAC1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C17H22N2O2S/c20-16(11-22-17-3-1-2-4-19(17)21)18-10-14-6-12-5-13(7-14)9-15(18)8-12/h1-4,12-15H,5-11H2/t12-,13+,14?,15?
InChIKeyHXOQDWUFTHNGRY-DGKWVBSXSA-N
MW318.44 g/mol
LogP2.45
Rot. Bonds3

About 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 95164384) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID95164384
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C17H22N2O2S/c20-16(11-22-17-3-1-2-4-19(17)21)18-10-14-6-12-5-13(7-14)9-15(18)8-12/h1-4,12-15H,5-11H2/t12-,13+,14?,15?
InChIKeyHXOQDWUFTHNGRY-DGKWVBSXSA-N
XLogP2.45
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 95164384) is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])N1CC2C[C@@H]3CC1C[C@H](C2)C3.
What is the InChIKey of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is HXOQDWUFTHNGRY-DGKWVBSXSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-16(11-22-17-3-1-2-4-19(17)21)18-10-14-6-12-5-13(7-14)9-15(18)8-12/h1-4,12-15H,5-11H2/t12-,13+,14?,15?.
What are the key properties of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 318.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 95164384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).