(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol

C17H20N2OS — CID 138385961

IUPAC(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCSc1ccc2c(C)cc(N3C[C@H]4C[C@@H](O)[C@H]4C3)nc2c1
InChIInChI=1S/C17H20N2OS/c1-10-5-17(19-8-11-6-16(20)14(11)9-19)18-15-7-12(21-2)3-4-13(10)15/h3-5,7,11,14,16,20H,6,8-9H2,1-2H3/t11-,14+,16-/m1/s1
InChIKeyDXSUTWJIWKZLLM-DIOULYMOSA-N
MW300.43 g/mol
LogP3.08
Rot. Bonds2

About (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 138385961) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID138385961
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCSc1ccc2c(C)cc(N3C[C@H]4C[C@@H](O)[C@H]4C3)nc2c1
InChIInChI=1S/C17H20N2OS/c1-10-5-17(19-8-11-6-16(20)14(11)9-19)18-15-7-12(21-2)3-4-13(10)15/h3-5,7,11,14,16,20H,6,8-9H2,1-2H3/t11-,14+,16-/m1/s1
InChIKeyDXSUTWJIWKZLLM-DIOULYMOSA-N
XLogP3.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol (CID 138385961) is (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol is CSc1ccc2c(C)cc(N3C[C@H]4C[C@@H](O)[C@H]4C3)nc2c1.
What is the InChIKey of (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is DXSUTWJIWKZLLM-DIOULYMOSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-10-5-17(19-8-11-6-16(20)14(11)9-19)18-15-7-12(21-2)3-4-13(10)15/h3-5,7,11,14,16,20H,6,8-9H2,1-2H3/t11-,14+,16-/m1/s1.
What are the key properties of (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 300.43 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-(4-methyl-7-methylsulfanylquinolin-2-yl)-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 138385961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).