(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C16H23NO2S — CID 126493420

IUPAC(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCC12CCN[C@H](Cc3c1cccc3S(C)(=O)=O)C2(C)C
InChIInChI=1S/C16H23NO2S/c1-15(2)14-10-11-12(16(15,3)8-9-17-14)6-5-7-13(11)20(4,18)19/h5-7,14,17H,8-10H2,1-4H3/t14-,16?/m1/s1
InChIKeySDOAANGSNRJOHI-IURRXHLWSA-N
MW293.43 g/mol
LogP2.29
Rot. Bonds1

About (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 126493420) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID126493420
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCC12CCN[C@H](Cc3c1cccc3S(C)(=O)=O)C2(C)C
InChIInChI=1S/C16H23NO2S/c1-15(2)14-10-11-12(16(15,3)8-9-17-14)6-5-7-13(11)20(4,18)19/h5-7,14,17H,8-10H2,1-4H3/t14-,16?/m1/s1
InChIKeySDOAANGSNRJOHI-IURRXHLWSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 67456029
ethane;(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 54557495
(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
CID 69338364
13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-1-ol
CID 58123800
(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole
CID 54070919
(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 58123845
(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene
CID 58375196
(1S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraene
CID 67459074
1-methyl-5-methylsulfonyl-3,4-dihydro-2H-cinnoline
CID 66846445
tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123591
5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline
CID 82007917
3,3-dimethyl-8-methylsulfonyl-2,4-dihydro-1H-quinoxaline
CID 82007831

Frequently Asked Questions

What is the IUPAC name of (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 126493420) is (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is CC12CCN[C@H](Cc3c1cccc3S(C)(=O)=O)C2(C)C.
What is the InChIKey of (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is SDOAANGSNRJOHI-IURRXHLWSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-15(2)14-10-11-12(16(15,3)8-9-17-14)6-5-7-13(11)20(4,18)19/h5-7,14,17H,8-10H2,1-4H3/t14-,16?/m1/s1.
What are the key properties of (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 293.43 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-1,13,13-trimethyl-6-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 126493420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).