6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline

C19H25N3S — CID 134516722

IUPAC6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline
SMILESCSC(C)(C)N1CC2CC(C1)N2Cc1ccc2ncccc2c1
InChIInChI=1S/C19H25N3S/c1-19(2,23-3)21-12-16-10-17(13-21)22(16)11-14-6-7-18-15(9-14)5-4-8-20-18/h4-9,16-17H,10-13H2,1-3H3
InChIKeyXWZAAEZKYYGABF-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.59
Rot. Bonds4

About 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline

6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline (PubChem CID 134516722) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline
PubChem CID134516722
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline
SMILESCSC(C)(C)N1CC2CC(C1)N2Cc1ccc2ncccc2c1
InChIInChI=1S/C19H25N3S/c1-19(2,23-3)21-12-16-10-17(13-21)22(16)11-14-6-7-18-15(9-14)5-4-8-20-18/h4-9,16-17H,10-13H2,1-3H3
InChIKeyXWZAAEZKYYGABF-UHFFFAOYSA-N
XLogP3.59
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline with MolForge

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Related Compounds

6-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]quinoline
CID 134506624
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
6-[[(3S)-3-methylpiperazin-1-yl]methyl]quinoline
CID 103885682
4-methyl-1-(quinolin-6-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 120908917
[4-methyl-1-(quinolin-6-ylmethyl)piperazin-2-yl]methanamine
CID 80504294
(1S,9S)-5-methyl-12-(quinolin-6-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98071015
6-[[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]quinoline
CID 95829818
6-[(4-chloro-3-methylpiperidin-1-yl)methyl]quinoline
CID 114682261
6-[(1-methyl-1,4-diazepan-6-yl)methyl]quinoline
CID 86344482
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
[1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62062726
6-[[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]quinoline
CID 124986639

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline?
The IUPAC name of 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline (CID 134516722) is 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline.
What is the SMILES notation for 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline?
The canonical SMILES for 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline is CSC(C)(C)N1CC2CC(C1)N2Cc1ccc2ncccc2c1.
What is the InChIKey of 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline?
The InChIKey is XWZAAEZKYYGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-19(2,23-3)21-12-16-10-17(13-21)22(16)11-14-6-7-18-15(9-14)5-4-8-20-18/h4-9,16-17H,10-13H2,1-3H3.
What are the key properties of 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline?
6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline has a molecular weight of 327.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-methylsulfanylpropan-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]quinoline is sourced from PubChem (CID 134516722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).