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

C13H16Cl2N2O — CID 11630622

IUPAC(3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C13H15ClN2O.ClH/c1-2-7-3-4-9(14)12-11(7)8-5-15-6-10(8)16-13(12)17;/h3-4,8,10,15H,2,5-6H2,1H3,(H,16,17);1H/t8-,10-;/m0./s1
InChIKeyTVRYULRVVKKIMV-GNAZCLTHSA-N
MW287.19 g/mol
LogP2.12
Rot. Bonds1

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

(3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11630622) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11630622
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C13H15ClN2O.ClH/c1-2-7-3-4-9(14)12-11(7)8-5-15-6-10(8)16-13(12)17;/h3-4,8,10,15H,2,5-6H2,1H3,(H,16,17);1H/t8-,10-;/m0./s1
InChIKeyTVRYULRVVKKIMV-GNAZCLTHSA-N
XLogP2.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.12
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)-2,3,3a,4-Tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11492299
(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)-6,7-dichloro-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
CID 11609025
(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-methyl-2,3,3a,4-tetrahydro-1h-pyrrolo[3,4-c]isoquinolin-5(9bh)-one hydrochloride
CID 11666236
(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
(+/-)-7-chloro-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
CID 11737032

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11630622) is (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl.
What is the InChIKey of (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is TVRYULRVVKKIMV-GNAZCLTHSA-N. The full InChI is InChI=1S/C13H15ClN2O.ClH/c1-2-7-3-4-9(14)12-11(7)8-5-15-6-10(8)16-13(12)17;/h3-4,8,10,15H,2,5-6H2,1H3,(H,16,17);1H/t8-,10-;/m0./s1.
What are the key properties of (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 287.19 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11630622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).