(1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C20H23NO4S — CID 102139952

IUPAC(1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc([C@@]23C[C@@H](Cc4ccc(OC)cc42)N(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C20H23NO4S/c1-24-17-8-5-15(6-9-17)20-12-16(21(13-20)26(3,22)23)10-14-4-7-18(25-2)11-19(14)20/h4-9,11,16H,10,12-13H2,1-3H3/t16-,20+/m1/s1
InChIKeyCWWBHDIOJJLYTP-UZLBHIALSA-N
MW373.47 g/mol
LogP2.58
Rot. Bonds4

About (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 102139952) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID102139952
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1ccc([C@@]23C[C@@H](Cc4ccc(OC)cc42)N(S(C)(=O)=O)C3)cc1
InChIInChI=1S/C20H23NO4S/c1-24-17-8-5-15(6-9-17)20-12-16(21(13-20)26(3,22)23)10-14-4-7-18(25-2)11-19(14)20/h4-9,11,16H,10,12-13H2,1-3H3/t16-,20+/m1/s1
InChIKeyCWWBHDIOJJLYTP-UZLBHIALSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 45097545
bis((1-ethyl-4-methoxy-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl)-piperidin-1-ylmethanone);(1-ethyl-4-methoxy-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl)-pyrrolidin-1-ylmethanone;(4-methoxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-piperidin-1-ylmethanone
CID 162193028
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-one
CID 67359240
(1R,9R)-4-methoxy-10-methyl-1-(2-methylpropyl)-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-one
CID 25231781
(2R,5R)-1-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-2,5-dimethylpyrrolidine
CID 69028967
2-[(1R)-10-(cyclopropylmethyl)-4-methoxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]acetaldehyde
CID 126581701
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
8-methoxy-2-methyl-3-methylsulfonyl-1,2-dihydro-3-benzazepine
CID 23331366
6-methoxy-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 119033725
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
CID 110714108
(2E,8R)-2-[(4-methoxyphenyl)methylidene]-6,6-diphenyl-1,5,7,8-tetrahydropyrrolizin-3-one
CID 132551759
(8aR,12aS,13aR)-2-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57131708

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 102139952) is (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is COc1ccc([C@@]23C[C@@H](Cc4ccc(OC)cc42)N(S(C)(=O)=O)C3)cc1.
What is the InChIKey of (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is CWWBHDIOJJLYTP-UZLBHIALSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-24-17-8-5-15(6-9-17)20-12-16(21(13-20)26(3,22)23)10-14-4-7-18(25-2)11-19(14)20/h4-9,11,16H,10,12-13H2,1-3H3/t16-,20+/m1/s1.
What are the key properties of (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 373.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-methoxy-1-(4-methoxyphenyl)-10-methylsulfonyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 102139952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).