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

C13H16Cl2N2O — CID 11716184

IUPAC(3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C13H15ClN2O.ClH/c1-2-7-3-8-9-5-15-6-11(9)16-13(17)12(8)10(14)4-7;/h3-4,9,11,15H,2,5-6H2,1H3,(H,16,17);1H/t9-,11+;/m1./s1
InChIKeyLCSUYPLAJDFOPV-XQKZEKTMSA-N
MW287.19 g/mol
LogP2.12
Rot. Bonds1

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

(3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11716184) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11716184
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C13H15ClN2O.ClH/c1-2-7-3-8-9-5-15-6-11(9)16-13(17)12(8)10(14)4-7;/h3-4,9,11,15H,2,5-6H2,1H3,(H,16,17);1H/t9-,11+;/m1./s1
InChIKeyLCSUYPLAJDFOPV-XQKZEKTMSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11716184) is (3aR,9bS)-6-chloro-8-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-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl.
What is the InChIKey of (3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is LCSUYPLAJDFOPV-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H15ClN2O.ClH/c1-2-7-3-8-9-5-15-6-11(9)16-13(17)12(8)10(14)4-7;/h3-4,9,11,15H,2,5-6H2,1H3,(H,16,17);1H/t9-,11+;/m1./s1.
What are the key properties of (3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-chloro-8-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-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11716184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).