2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C16H24ClN3O2S — CID 119989110

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=S(=O)(N1CCc2ccccc2C1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H23N3O2S.ClH/c20-22(21,19-10-8-15-5-6-16(12-19)17-15)18-9-7-13-3-1-2-4-14(13)11-18;/h1-4,15-17H,5-12H2;1H
InChIKeyFSFSMHLBFPDGEI-UHFFFAOYSA-N
MW357.91 g/mol
LogP1.54
Rot. Bonds2

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride

2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 119989110) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID119989110
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=S(=O)(N1CCc2ccccc2C1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H23N3O2S.ClH/c20-22(21,19-10-8-15-5-6-16(12-19)17-15)18-9-7-13-3-1-2-4-14(13)11-18;/h1-4,15-17H,5-12H2;1H
InChIKeyFSFSMHLBFPDGEI-UHFFFAOYSA-N
XLogP1.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-4-amine;hydrochloride
CID 119958944
(3R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-amine
CID 102977640
1-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976170
[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]methanamine;hydrochloride
CID 119968825
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylpiperidin-3-amine
CID 62536947
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)pyrrolidin-3-yl]propanoic acid
CID 146075541
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methylmorpholine
CID 51076359
N-[(3S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-yl]acetamide
CID 97313149
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
2-(2-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119969655
2-pyrrolidin-3-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 65419388

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 119989110) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.O=S(=O)(N1CCc2ccccc2C1)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is FSFSMHLBFPDGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.ClH/c20-22(21,19-10-8-15-5-6-16(12-19)17-15)18-9-7-13-3-1-2-4-14(13)11-18;/h1-4,15-17H,5-12H2;1H.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 357.91 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 119989110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).