1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one

C22H32N2O2S — CID 166618652

IUPAC1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)CCSC)C4)CN23)cc1
InChIInChI=1S/C22H32N2O2S/c1-26-19-8-6-17(7-9-19)20-4-3-5-21-18-12-16(14-24(20)21)13-23(15-18)22(25)10-11-27-2/h6-9,16,18,20-21H,3-5,10-15H2,1-2H3/t16-,18+,20+,21-/m0/s1
InChIKeySLGMIAKILINSPW-QAKNJHSXSA-N
MW388.58 g/mol
LogP3.82
Rot. Bonds5

About 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one

1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one (PubChem CID 166618652) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
PubChem CID166618652
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)CCSC)C4)CN23)cc1
InChIInChI=1S/C22H32N2O2S/c1-26-19-8-6-17(7-9-19)20-4-3-5-21-18-12-16(14-24(20)21)13-23(15-18)22(25)10-11-27-2/h6-9,16,18,20-21H,3-5,10-15H2,1-2H3/t16-,18+,20+,21-/m0/s1
InChIKeySLGMIAKILINSPW-QAKNJHSXSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

[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
(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
(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
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
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 166614780
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166612447
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 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) is 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)CCSC)C4)CN23)cc1.
What is the InChIKey of 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is SLGMIAKILINSPW-QAKNJHSXSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-26-19-8-6-17(7-9-19)20-4-3-5-21-18-12-16(14-24(20)21)13-23(15-18)22(25)10-11-27-2/h6-9,16,18,20-21H,3-5,10-15H2,1-2H3/t16-,18+,20+,21-/m0/s1.
What are the key properties of 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one?
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 388.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 166618652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).