1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one

C17H29NO3 — CID 109479363

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCC2(O)CCCCC2C1)C1CCOCC1
InChIInChI=1S/C17H29NO3/c1-13(14-5-10-21-11-6-14)16(19)18-9-8-17(20)7-3-2-4-15(17)12-18/h13-15,20H,2-12H2,1H3
InChIKeyUXORFKSVSFHPMW-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.20
Rot. Bonds2

About 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one (PubChem CID 109479363) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one
PubChem CID109479363
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCC2(O)CCCCC2C1)C1CCOCC1
InChIInChI=1S/C17H29NO3/c1-13(14-5-10-21-11-6-14)16(19)18-9-8-17(20)7-3-2-4-15(17)12-18/h13-15,20H,2-12H2,1H3
InChIKeyUXORFKSVSFHPMW-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one (CID 109479363) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one is CC(C(=O)N1CCC2(O)CCCCC2C1)C1CCOCC1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one?
The InChIKey is UXORFKSVSFHPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13(14-5-10-21-11-6-14)16(19)18-9-8-17(20)7-3-2-4-15(17)12-18/h13-15,20H,2-12H2,1H3.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one has a molecular weight of 295.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 109479363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).