1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride

C18H27ClN2OS — CID 119638087

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCc1ccc(SCCC(=O)N2CCC3CCC(C2)N3)cc1C.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-13-3-6-17(11-14(13)2)22-10-8-18(21)20-9-7-15-4-5-16(12-20)19-15;/h3,6,11,15-16,19H,4-5,7-10,12H2,1-2H3;1H
InChIKeyYZQYOPBVVFBWMA-UHFFFAOYSA-N
MW354.95 g/mol
LogP3.56
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119638087) has the molecular formula C18H27ClN2OS and a molecular weight of 354.95 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119638087
Molecular FormulaC18H27ClN2OS
Molecular Weight354.95 g/mol
Exact Mass354.15
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
SMILESCc1ccc(SCCC(=O)N2CCC3CCC(C2)N3)cc1C.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-13-3-6-17(11-14(13)2)22-10-8-18(21)20-9-7-15-4-5-16(12-20)19-15;/h3,6,11,15-16,19H,4-5,7-10,12H2,1-2H3;1H
InChIKeyYZQYOPBVVFBWMA-UHFFFAOYSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 95787705
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 119639176
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119636207

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride (CID 119638087) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride is Cc1ccc(SCCC(=O)N2CCC3CCC(C2)N3)cc1C.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is YZQYOPBVVFBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS.ClH/c1-13-3-6-17(11-14(13)2)22-10-8-18(21)20-9-7-15-4-5-16(12-20)19-15;/h3,6,11,15-16,19H,4-5,7-10,12H2,1-2H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 354.95 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119638087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).