4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline

C11H16N2 — CID 22015310

IUPAC4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline
SMILESc1[nH]cc2c1CC1CCNCC1C2
InChIInChI=1S/C11H16N2/c1-2-12-5-9-4-11-7-13-6-10(11)3-8(1)9/h6-9,12-13H,1-5H2
InChIKeyPGPPMXFMRXNSPB-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.34
Rot. Bonds

About 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline

4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline (PubChem CID 22015310) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline.

Molecular Properties

Compound Name4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline
PubChem CID22015310
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline
SMILESc1[nH]cc2c1CC1CCNCC1C2
InChIInChI=1S/C11H16N2/c1-2-12-5-9-4-11-7-13-6-10(11)3-8(1)9/h6-9,12-13H,1-5H2
InChIKeyPGPPMXFMRXNSPB-UHFFFAOYSA-N
XLogP1.34
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline 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 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline?
The IUPAC name of 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline (CID 22015310) is 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline.
What is the SMILES notation for 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline?
The canonical SMILES for 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline is c1[nH]cc2c1CC1CCNCC1C2.
What is the InChIKey of 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline?
The InChIKey is PGPPMXFMRXNSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-12-5-9-4-11-7-13-6-10(11)3-8(1)9/h6-9,12-13H,1-5H2.
What are the key properties of 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline?
4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline has a molecular weight of 176.26 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,7,8,8a,9-octahydro-2H-pyrrolo[3,4-g]isoquinoline is sourced from PubChem (CID 22015310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).