1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline

C12H17N — CID 69181946

IUPAC1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline
SMILESC1=CC2=C3CCCN3CCC2CC1
InChIInChI=1S/C12H17N/c1-2-5-11-10(4-1)7-9-13-8-3-6-12(11)13/h2,5,10H,1,3-4,6-9H2
InChIKeyQMSJKLXVCPVZOQ-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.71
Rot. Bonds

About 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline

1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline (PubChem CID 69181946) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline
PubChem CID69181946
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline
SMILESC1=CC2=C3CCCN3CCC2CC1
InChIInChI=1S/C12H17N/c1-2-5-11-10(4-1)7-9-13-8-3-6-12(11)13/h2,5,10H,1,3-4,6-9H2
InChIKeyQMSJKLXVCPVZOQ-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline (CID 69181946) is 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline is C1=CC2=C3CCCN3CCC2CC1.
What is the InChIKey of 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is QMSJKLXVCPVZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-2-5-11-10(4-1)7-9-13-8-3-6-12(11)13/h2,5,10H,1,3-4,6-9H2.
What are the key properties of 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline?
1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 175.28 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,6a,7,8-octahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 69181946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).