(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

C22H25N2OS+ — CID 76962024

IUPAC(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2[C@@H](C[S+]3CCC[C@H]23)N1Cc1ccccc1
InChIInChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1/t19-,20-,21-,26?/m1/s1
InChIKeyCHQOEHPMXSHGCL-JCCICVJNSA-N
MW365.52 g/mol
LogP3.66
Rot. Bonds4

About (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one (PubChem CID 76962024) has the molecular formula C22H25N2OS+ and a molecular weight of 365.52 g/mol. Its IUPAC name is (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one.

Molecular Properties

Compound Name(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
PubChem CID76962024
Molecular FormulaC22H25N2OS+
Molecular Weight365.52 g/mol
Exact Mass365.17
IUPAC Name(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2[C@@H](C[S+]3CCC[C@H]23)N1Cc1ccccc1
InChIInChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1/t19-,20-,21-,26?/m1/s1
InChIKeyCHQOEHPMXSHGCL-JCCICVJNSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one 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 (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The IUPAC name of (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one (CID 76962024) is (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one.
What is the SMILES notation for (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The canonical SMILES for (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one is O=C1N(Cc2ccccc2)[C@@H]2[C@@H](C[S+]3CCC[C@H]23)N1Cc1ccccc1.
What is the InChIKey of (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The InChIKey is CHQOEHPMXSHGCL-JCCICVJNSA-N. The full InChI is InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1/t19-,20-,21-,26?/m1/s1.
What are the key properties of (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
(1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one has a molecular weight of 365.52 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one is sourced from PubChem (CID 76962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).