1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one

C16H25N3O — CID 43620125

IUPAC1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one
SMILESNc1ccc(=O)n(CCN2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H25N3O/c17-15-5-6-16(20)19(12-15)10-9-18-8-7-13-3-1-2-4-14(13)11-18/h5-6,12-14H,1-4,7-11,17H2
InChIKeyUCNWSBKHNSPMEB-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.94
Rot. Bonds3

About 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one (PubChem CID 43620125) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one.

Molecular Properties

Compound Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one
PubChem CID43620125
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one
SMILESNc1ccc(=O)n(CCN2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H25N3O/c17-15-5-6-16(20)19(12-15)10-9-18-8-7-13-3-1-2-4-14(13)11-18/h5-6,12-14H,1-4,7-11,17H2
InChIKeyUCNWSBKHNSPMEB-UHFFFAOYSA-N
XLogP1.94
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one?
The IUPAC name of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one (CID 43620125) is 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one.
What is the SMILES notation for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one?
The canonical SMILES for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one is Nc1ccc(=O)n(CCN2CCC3CCCCC3C2)c1.
What is the InChIKey of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one?
The InChIKey is UCNWSBKHNSPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c17-15-5-6-16(20)19(12-15)10-9-18-8-7-13-3-1-2-4-14(13)11-18/h5-6,12-14H,1-4,7-11,17H2.
What are the key properties of 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one?
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one has a molecular weight of 275.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-5-aminopyridin-2-one is sourced from PubChem (CID 43620125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).