3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine

C12H18N2 — CID 70206368

IUPAC3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine
SMILESNC1=CC2C(CC1)CCN1CC=CC21
InChIInChI=1S/C12H18N2/c13-10-4-3-9-5-7-14-6-1-2-12(14)11(9)8-10/h1-2,8-9,11-12H,3-7,13H2
InChIKeyAPIZKYIBOKVADZ-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.50
Rot. Bonds

About 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine

3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine (PubChem CID 70206368) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine
PubChem CID70206368
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine
SMILESNC1=CC2C(CC1)CCN1CC=CC21
InChIInChI=1S/C12H18N2/c13-10-4-3-9-5-7-14-6-1-2-12(14)11(9)8-10/h1-2,8-9,11-12H,3-7,13H2
InChIKeyAPIZKYIBOKVADZ-UHFFFAOYSA-N
XLogP1.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine?
The IUPAC name of 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine (CID 70206368) is 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine?
The canonical SMILES for 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine is NC1=CC2C(CC1)CCN1CC=CC21.
What is the InChIKey of 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine?
The InChIKey is APIZKYIBOKVADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c13-10-4-3-9-5-7-14-6-1-2-12(14)11(9)8-10/h1-2,8-9,11-12H,3-7,13H2.
What are the key properties of 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine?
3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine has a molecular weight of 190.29 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,6a,7,8,10a,10b-octahydropyrrolo[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 70206368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).