formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol

C18H22N2O3S — CID 154921701

IUPACformic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCSc1ccc2nc(N3C[C@H]4C[C@@H](O)[C@H]4C3)cc(C)c2c1.O=CO
InChIInChI=1S/C17H20N2OS.CH2O2/c1-10-5-17(19-8-11-6-16(20)14(11)9-19)18-15-4-3-12(21-2)7-13(10)15;2-1-3/h3-5,7,11,14,16,20H,6,8-9H2,1-2H3;1H,(H,2,3)/t11-,14+,16-;/m1./s1
InChIKeyUPCGQIWCERUEQE-YMOADCPFSA-N
MW346.45 g/mol
LogP2.78
Rot. Bonds2

About formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol

formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 154921701) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Nameformic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID154921701
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameformic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCSc1ccc2nc(N3C[C@H]4C[C@@H](O)[C@H]4C3)cc(C)c2c1.O=CO
InChIInChI=1S/C17H20N2OS.CH2O2/c1-10-5-17(19-8-11-6-16(20)14(11)9-19)18-15-4-3-12(21-2)7-13(10)15;2-1-3/h3-5,7,11,14,16,20H,6,8-9H2,1-2H3;1H,(H,2,3)/t11-,14+,16-;/m1./s1
InChIKeyUPCGQIWCERUEQE-YMOADCPFSA-N
XLogP2.78
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
CID 138385961
(3aR,5R,6R,7aS)-2-(4-methyl-7-methylsulfanylquinolin-2-yl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645833
(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid
CID 154921863
2-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-4-methyl-6-methylsulfanylquinoline
CID 97128222
(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-propylpiperidin-3-ol
CID 155911377
(3R,4R)-1-(4-methyl-7-methylsulfanylquinolin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134696317
formic acid;4-methyl-2-(3-pyridin-4-ylazetidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinoline
CID 154918425
(3S,4R)-1-(7-fluoro-4-methylquinolin-2-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol;formic acid
CID 155972381
(3aR,5R,6R,7aS)-2-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655345
1-[(3R,4S)-1-(4,6-dimethylquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705951
N'-[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]-N-(4-fluorophenyl)butanediamide
CID 22427809
6-fluoro-4-methyl-2-pyrrolidin-1-ylquinoline
CID 46891905

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol (CID 154921701) is formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol is CSc1ccc2nc(N3C[C@H]4C[C@@H](O)[C@H]4C3)cc(C)c2c1.O=CO.
What is the InChIKey of formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is UPCGQIWCERUEQE-YMOADCPFSA-N. The full InChI is InChI=1S/C17H20N2OS.CH2O2/c1-10-5-17(19-8-11-6-16(20)14(11)9-19)18-15-4-3-12(21-2)7-13(10)15;2-1-3/h3-5,7,11,14,16,20H,6,8-9H2,1-2H3;1H,(H,2,3)/t11-,14+,16-;/m1./s1.
What are the key properties of formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 346.45 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R,6R)-3-(4-methyl-6-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 154921701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).