(4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride

C13H20BrClN2S — CID 67935523

IUPAC(4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride
SMILESCCCN1CCC[C@@H]2Cc3nc(Br)sc3C[C@H]21.Cl
InChIInChI=1S/C13H19BrN2S.ClH/c1-2-5-16-6-3-4-9-7-10-12(8-11(9)16)17-13(14)15-10;/h9,11H,2-8H2,1H3;1H/t9-,11-;/m1./s1
InChIKeyHNUPXZMLULJRDR-FOKYBFFNSA-N
MW351.74 g/mol
LogP3.92
Rot. Bonds2

About (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride

(4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride (PubChem CID 67935523) has the molecular formula C13H20BrClN2S and a molecular weight of 351.74 g/mol. Its IUPAC name is (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride
PubChem CID67935523
Molecular FormulaC13H20BrClN2S
Molecular Weight351.74 g/mol
Exact Mass350.02
IUPAC Name(4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride
SMILESCCCN1CCC[C@@H]2Cc3nc(Br)sc3C[C@H]21.Cl
InChIInChI=1S/C13H19BrN2S.ClH/c1-2-5-16-6-3-4-9-7-10-12(8-11(9)16)17-13(14)15-10;/h9,11H,2-8H2,1H3;1H/t9-,11-;/m1./s1
InChIKeyHNUPXZMLULJRDR-FOKYBFFNSA-N
XLogP3.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride 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 (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride?
The IUPAC name of (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride (CID 67935523) is (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride.
What is the SMILES notation for (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride?
The canonical SMILES for (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride is CCCN1CCC[C@@H]2Cc3nc(Br)sc3C[C@H]21.Cl.
What is the InChIKey of (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride?
The InChIKey is HNUPXZMLULJRDR-FOKYBFFNSA-N. The full InChI is InChI=1S/C13H19BrN2S.ClH/c1-2-5-16-6-3-4-9-7-10-12(8-11(9)16)17-13(14)15-10;/h9,11H,2-8H2,1H3;1H/t9-,11-;/m1./s1.
What are the key properties of (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride?
(4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride has a molecular weight of 351.74 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-bromo-5-propyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline;hydrochloride is sourced from PubChem (CID 67935523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).