(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride

C7H14Cl2N2 — CID 70230192

IUPAC(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride
SMILESC1=C2CNC[C@@H]2NCC1.Cl.Cl
InChIInChI=1S/C7H12N2.2ClH/c1-2-6-4-8-5-7(6)9-3-1;;/h2,7-9H,1,3-5H2;2*1H/t7-;;/m0../s1
InChIKeyVDAXTGIPFPUSLK-KLXURFKVSA-N
MW197.11 g/mol
LogP0.72
Rot. Bonds

About (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride

(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride (PubChem CID 70230192) has the molecular formula C7H14Cl2N2 and a molecular weight of 197.11 g/mol. Its IUPAC name is (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride.

Molecular Properties

Compound Name(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride
PubChem CID70230192
Molecular FormulaC7H14Cl2N2
Molecular Weight197.11 g/mol
Exact Mass196.05
IUPAC Name(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride
SMILESC1=C2CNC[C@@H]2NCC1.Cl.Cl
InChIInChI=1S/C7H12N2.2ClH/c1-2-6-4-8-5-7(6)9-3-1;;/h2,7-9H,1,3-5H2;2*1H/t7-;;/m0../s1
InChIKeyVDAXTGIPFPUSLK-KLXURFKVSA-N
XLogP0.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride 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 (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride?
The IUPAC name of (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride (CID 70230192) is (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride.
What is the SMILES notation for (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride?
The canonical SMILES for (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride is C1=C2CNC[C@@H]2NCC1.Cl.Cl.
What is the InChIKey of (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride?
The InChIKey is VDAXTGIPFPUSLK-KLXURFKVSA-N. The full InChI is InChI=1S/C7H12N2.2ClH/c1-2-6-4-8-5-7(6)9-3-1;;/h2,7-9H,1,3-5H2;2*1H/t7-;;/m0../s1.
What are the key properties of (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride?
(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride has a molecular weight of 197.11 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride is sourced from PubChem (CID 70230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).