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

C12H14Cl2N2O — CID 11666236

IUPAC(3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C12H13ClN2O.ClH/c1-6-2-7-8-4-14-5-10(8)15-12(16)11(7)9(13)3-6;/h2-3,8,10,14H,4-5H2,1H3,(H,15,16);1H/t8-,10+;/m1./s1
InChIKeyBUUCCZQTOWADCK-SCYNACPDSA-N
MW273.16 g/mol
LogP1.87
Rot. Bonds

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

(3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11666236) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11666236
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name(3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C12H13ClN2O.ClH/c1-6-2-7-8-4-14-5-10(8)15-12(16)11(7)9(13)3-6;/h2-3,8,10,14H,4-5H2,1H3,(H,15,16);1H/t8-,10+;/m1./s1
InChIKeyBUUCCZQTOWADCK-SCYNACPDSA-N
XLogP1.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-7-chloro-9-ethyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 11483068
(3aR,9bS)-8-Ethyl-6-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11493483
(3aR,9bS)-6,8-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11499799
(3aR,9bS)-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11514225
(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11579852
(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11595190
(3aR,9bS)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11609025
(3Ar,9bs)-6-chloro-9-ethyl-2,3,3a,4-tetrahydro-1h-pyrrolo[3,4-c]isoquinolin-5(9bh)-one hydrochloride
CID 11630622
(3aR,9bS)-6-methyl-8-propan-2-yl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11644841
(3aR,9bS)-6-chloro-8-ethyl-4-methyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11652358
(3aR,9bS)-6-chloro-8-propyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11673841
(3aR,9bS)-6-chloro-8-ethyl-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11716184

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11666236) is (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl.
What is the InChIKey of (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is BUUCCZQTOWADCK-SCYNACPDSA-N. The full InChI is InChI=1S/C12H13ClN2O.ClH/c1-6-2-7-8-4-14-5-10(8)15-12(16)11(7)9(13)3-6;/h2-3,8,10,14H,4-5H2,1H3,(H,15,16);1H/t8-,10+;/m1./s1.
What are the key properties of (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 273.16 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).