(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone

C18H20N2OS — CID 90616065

IUPAC(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C18H20N2OS/c1-22-15-10-13-7-8-14(11-15)20(13)18(21)17-9-6-12-4-2-3-5-16(12)19-17/h2-6,9,13-15H,7-8,10-11H2,1H3
InChIKeyXRKYNCACBLPQSZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.73
Rot. Bonds2

About (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone

(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone (PubChem CID 90616065) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone.

Molecular Properties

Compound Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone
PubChem CID90616065
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C18H20N2OS/c1-22-15-10-13-7-8-14(11-15)20(13)18(21)17-9-6-12-4-2-3-5-16(12)19-17/h2-6,9,13-15H,7-8,10-11H2,1H3
InChIKeyXRKYNCACBLPQSZ-UHFFFAOYSA-N
XLogP3.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone with MolForge

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Related Compounds

(2-methylimidazo[1,2-a]pyridin-3-yl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615877
(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90616060
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
(4-methoxyphenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615848
methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94614244
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90615990
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-quinolin-2-ylmethanone
CID 46511035
[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 171530362
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-quinolin-2-ylmethanone
CID 129353573
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 129427982

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone?
The IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone (CID 90616065) is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone.
What is the SMILES notation for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone?
The canonical SMILES for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone is CSC1CC2CCC(C1)N2C(=O)c1ccc2ccccc2n1.
What is the InChIKey of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone?
The InChIKey is XRKYNCACBLPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-22-15-10-13-7-8-14(11-15)20(13)18(21)17-9-6-12-4-2-3-5-16(12)19-17/h2-6,9,13-15H,7-8,10-11H2,1H3.
What are the key properties of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone?
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone has a molecular weight of 312.44 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone is sourced from PubChem (CID 90616065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).