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

C15H20Cl2N2O — CID 11573245

IUPAC(3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(CC)C2=O.Cl
InChIInChI=1S/C15H19ClN2O.ClH/c1-3-9-5-10-11-7-17-8-13(11)18(4-2)15(19)14(10)12(16)6-9;/h5-6,11,13,17H,3-4,7-8H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyAJKIWQQEMCQXDZ-YLAFAASESA-N
MW315.24 g/mol
LogP2.86
Rot. Bonds2

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

(3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11573245) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11573245
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name(3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(CC)C2=O.Cl
InChIInChI=1S/C15H19ClN2O.ClH/c1-3-9-5-10-11-7-17-8-13(11)18(4-2)15(19)14(10)12(16)6-9;/h5-6,11,13,17H,3-4,7-8H2,1-2H3;1H/t11-,13+;/m1./s1
InChIKeyAJKIWQQEMCQXDZ-YLAFAASESA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11573245) is (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(CC)C2=O.Cl.
What is the InChIKey of (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is AJKIWQQEMCQXDZ-YLAFAASESA-N. The full InChI is InChI=1S/C15H19ClN2O.ClH/c1-3-9-5-10-11-7-17-8-13(11)18(4-2)15(19)14(10)12(16)6-9;/h5-6,11,13,17H,3-4,7-8H2,1-2H3;1H/t11-,13+;/m1./s1.
What are the key properties of (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 315.24 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-4,8-diethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).