(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane

C21H30N2O3S — CID 165425451

IUPAC(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@H](CN23)CN(S(=O)(=O)C2CC2)C4)cc1
InChIInChI=1S/C21H30N2O3S/c1-26-18-7-5-16(6-8-18)20-3-2-4-21-17-11-15(13-23(20)21)12-22(14-17)27(24,25)19-9-10-19/h5-8,15,17,19-21H,2-4,9-14H2,1H3/t15-,17+,20+,21-/m0/s1
InChIKeyTUAYTVAGACALFZ-IAECCPNBSA-N
MW390.55 g/mol
LogP3.03
Rot. Bonds4

About (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 165425451) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID165425451
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@H](CN23)CN(S(=O)(=O)C2CC2)C4)cc1
InChIInChI=1S/C21H30N2O3S/c1-26-18-7-5-16(6-8-18)20-3-2-4-21-17-11-15(13-23(20)21)12-22(14-17)27(24,25)19-9-10-19/h5-8,15,17,19-21H,2-4,9-14H2,1H3/t15-,17+,20+,21-/m0/s1
InChIKeyTUAYTVAGACALFZ-IAECCPNBSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-(6-methoxypyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166623870
2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
CID 166619406
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
CID 166618652
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-4-amine
CID 166620103
[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
CID 166616362
2-(cyclopropylamino)-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;dihydrochloride
CID 171322649
formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171707899
1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
CID 165420782
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166620690

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 165425451) is (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@H](CN23)CN(S(=O)(=O)C2CC2)C4)cc1.
What is the InChIKey of (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is TUAYTVAGACALFZ-IAECCPNBSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-26-18-7-5-16(6-8-18)20-3-2-4-21-17-11-15(13-23(20)21)12-22(14-17)27(24,25)19-9-10-19/h5-8,15,17,19-21H,2-4,9-14H2,1H3/t15-,17+,20+,21-/m0/s1.
What are the key properties of (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 390.55 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 165425451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).