(3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

C13H15ClN2O — CID 11659249

IUPAC(3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1ccc(Cl)c2c1[C@@H]1CNC[C@H]1NC2=O
InChIInChI=1S/C13H15ClN2O/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)/t8-,10-/m1/s1
InChIKeyDZCHRJUWBYFRSD-PSASIEDQSA-N
MW250.73 g/mol
LogP1.70
Rot. Bonds1

About (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

(3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 11659249) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID11659249
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name(3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1ccc(Cl)c2c1[C@@H]1CNC[C@H]1NC2=O
InChIInChI=1S/C13H15ClN2O/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)/t8-,10-/m1/s1
InChIKeyDZCHRJUWBYFRSD-PSASIEDQSA-N
XLogP1.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one (CID 11659249) is (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one is CCc1ccc(Cl)c2c1[C@@H]1CNC[C@H]1NC2=O.
What is the InChIKey of (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is DZCHRJUWBYFRSD-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15ClN2O/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)/t8-,10-/m1/s1.
What are the key properties of (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
(3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 250.73 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-6-chloro-9-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 11659249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).