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

C12H15ClN2O — CID 11514225

IUPAC(3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-7-3-2-4-8-9-5-13-6-10(9)14-12(15)11(7)8;/h2-4,9-10,13H,5-6H2,1H3,(H,14,15);1H/t9-,10+;/m1./s1
InChIKeyCCFJJHFDZNFADQ-UXQCFNEQSA-N
MW238.72 g/mol
LogP1.22
Rot. Bonds

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

(3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11514225) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11514225
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name(3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-7-3-2-4-8-9-5-13-6-10(9)14-12(15)11(7)8;/h2-4,9-10,13H,5-6H2,1H3,(H,14,15);1H/t9-,10+;/m1./s1
InChIKeyCCFJJHFDZNFADQ-UXQCFNEQSA-N
XLogP1.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
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
CID 49843530
CID 49843530
(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
CID 49873226
(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
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one
CID 345678

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11514225) is (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl.
What is the InChIKey of (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is CCFJJHFDZNFADQ-UXQCFNEQSA-N. The full InChI is InChI=1S/C12H14N2O.ClH/c1-7-3-2-4-8-9-5-13-6-10(9)14-12(15)11(7)8;/h2-4,9-10,13H,5-6H2,1H3,(H,14,15);1H/t9-,10+;/m1./s1.
What are the key properties of (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 238.72 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11514225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).