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

C17H27N3O — CID 43620126

IUPAC1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one
SMILESNc1ccc(=O)n(CCCN2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H27N3O/c18-16-6-7-17(21)20(13-16)10-3-9-19-11-8-14-4-1-2-5-15(14)12-19/h6-7,13-15H,1-5,8-12,18H2
InChIKeyAQCBNOSYGCWGHG-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.33
Rot. Bonds4

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

1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one (PubChem CID 43620126) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one
PubChem CID43620126
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one
SMILESNc1ccc(=O)n(CCCN2CCC3CCCCC3C2)c1
InChIInChI=1S/C17H27N3O/c18-16-6-7-17(21)20(13-16)10-3-9-19-11-8-14-4-1-2-5-15(14)12-19/h6-7,13-15H,1-5,8-12,18H2
InChIKeyAQCBNOSYGCWGHG-UHFFFAOYSA-N
XLogP2.33
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one?
The IUPAC name of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one (CID 43620126) is 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one is Nc1ccc(=O)n(CCCN2CCC3CCCCC3C2)c1.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one?
The InChIKey is AQCBNOSYGCWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c18-16-6-7-17(21)20(13-16)10-3-9-19-11-8-14-4-1-2-5-15(14)12-19/h6-7,13-15H,1-5,8-12,18H2.
What are the key properties of 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one?
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one has a molecular weight of 289.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propyl]-5-aminopyridin-2-one is sourced from PubChem (CID 43620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).