(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one

C13H14Cl2N2O — CID 89164947

IUPAC(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1cc(Cl)c2c(c1)[C@@H]1CN(Cl)C[C@H]1NC2=O
InChIInChI=1S/C13H14Cl2N2O/c1-2-7-3-8-9-5-17(15)6-11(9)16-13(18)12(8)10(14)4-7/h3-4,9,11H,2,5-6H2,1H3,(H,16,18)/t9-,11+/m0/s1
InChIKeyWYOPQTSHBLOVEA-GXSJLCMTSA-N
MW285.17 g/mol
LogP2.57
Rot. Bonds1

About (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one

(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 89164947) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
PubChem CID89164947
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCCc1cc(Cl)c2c(c1)[C@@H]1CN(Cl)C[C@H]1NC2=O
InChIInChI=1S/C13H14Cl2N2O/c1-2-7-3-8-9-5-17(15)6-11(9)16-13(18)12(8)10(14)4-7/h3-4,9,11H,2,5-6H2,1H3,(H,16,18)/t9-,11+/m0/s1
InChIKeyWYOPQTSHBLOVEA-GXSJLCMTSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (CID 89164947) is (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is CCc1cc(Cl)c2c(c1)[C@@H]1CN(Cl)C[C@H]1NC2=O.
What is the InChIKey of (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is WYOPQTSHBLOVEA-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-2-7-3-8-9-5-17(15)6-11(9)16-13(18)12(8)10(14)4-7/h3-4,9,11H,2,5-6H2,1H3,(H,16,18)/t9-,11+/m0/s1.
What are the key properties of (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
(3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 285.17 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2,6-dichloro-8-ethyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 89164947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).