(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C13H17ClN2O — CID 11499799

IUPAC(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-7-3-8(2)12-9(4-7)10-5-14-6-11(10)15-13(12)16;/h3-4,10-11,14H,5-6H2,1-2H3,(H,15,16);1H/t10-,11+;/m1./s1
InChIKeyPORJTZAEJQLNJS-DHXVBOOMSA-N
MW252.74 g/mol
LogP1.52
Rot. Bonds

About (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11499799) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11499799
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-7-3-8(2)12-9(4-7)10-5-14-6-11(10)15-13(12)16;/h3-4,10-11,14H,5-6H2,1-2H3,(H,15,16);1H/t10-,11+;/m1./s1
InChIKeyPORJTZAEJQLNJS-DHXVBOOMSA-N
XLogP1.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;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 (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11499799) is (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl.
What is the InChIKey of (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is PORJTZAEJQLNJS-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c1-7-3-8(2)12-9(4-7)10-5-14-6-11(10)15-13(12)16;/h3-4,10-11,14H,5-6H2,1-2H3,(H,15,16);1H/t10-,11+;/m1./s1.
What are the key properties of (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 252.74 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11499799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).