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

C11H13ClN2O — CID 11492299

IUPAC(3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIInChI=1S/C11H12N2O.ClH/c14-11-8-4-2-1-3-7(8)9-5-12-6-10(9)13-11;/h1-4,9-10,12H,5-6H2,(H,13,14);1H/t9-,10+;/m1./s1
InChIKeyQEYATYWUPMRWQP-UXQCFNEQSA-N
MW224.69 g/mol
LogP0.91
Rot. Bonds

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

(3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11492299) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11492299
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name(3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIInChI=1S/C11H12N2O.ClH/c14-11-8-4-2-1-3-7(8)9-5-12-6-10(9)13-11;/h1-4,9-10,12H,5-6H2,(H,13,14);1H/t9-,10+;/m1./s1
InChIKeyQEYATYWUPMRWQP-UXQCFNEQSA-N
XLogP0.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-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

Related Compounds

Thalidomide
CID 5426
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
(R)-Thalidomide
CID 75792
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
N-(2-Oxo-3-piperidyl)phthalimide
CID 135339
3-Oxo-2-Piperidin-4-Yl-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 24937836
2-(3-Oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 2833078
(3aR,9bS)-6-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11694999
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11492299) is (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21.
What is the InChIKey of (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is QEYATYWUPMRWQP-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H12N2O.ClH/c14-11-8-4-2-1-3-7(8)9-5-12-6-10(9)13-11;/h1-4,9-10,12H,5-6H2,(H,13,14);1H/t9-,10+;/m1./s1.
What are the key properties of (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 224.69 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11492299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).