3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone

C13H22N2O — CID 65466572

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone
SMILESNC1(C(=O)N2CCC3CCCCC3C2)CC1
InChIInChI=1S/C13H22N2O/c14-13(6-7-13)12(16)15-8-5-10-3-1-2-4-11(10)9-15/h10-11H,1-9,14H2
InChIKeyYZMABUVWUYXVOF-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.52
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone (PubChem CID 65466572) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone
PubChem CID65466572
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone
SMILESNC1(C(=O)N2CCC3CCCCC3C2)CC1
InChIInChI=1S/C13H22N2O/c14-13(6-7-13)12(16)15-8-5-10-3-1-2-4-11(10)9-15/h10-11H,1-9,14H2
InChIKeyYZMABUVWUYXVOF-UHFFFAOYSA-N
XLogP1.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone (CID 65466572) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone is NC1(C(=O)N2CCC3CCCCC3C2)CC1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone?
The InChIKey is YZMABUVWUYXVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c14-13(6-7-13)12(16)15-8-5-10-3-1-2-4-11(10)9-15/h10-11H,1-9,14H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone has a molecular weight of 222.33 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-aminocyclopropyl)methanone is sourced from PubChem (CID 65466572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).