1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C13H17NO3 — CID 24812799

IUPAC1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCCC(=O)N1CCc2cc(OC)c(O)cc2C1
InChIInChI=1S/C13H17NO3/c1-3-13(16)14-5-4-9-7-12(17-2)11(15)6-10(9)8-14/h6-7,15H,3-5,8H2,1-2H3
InChIKeyBEDYMEDICHGLSE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.70
Rot. Bonds2

About 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 24812799) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID24812799
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCCC(=O)N1CCc2cc(OC)c(O)cc2C1
InChIInChI=1S/C13H17NO3/c1-3-13(16)14-5-4-9-7-12(17-2)11(15)6-10(9)8-14/h6-7,15H,3-5,8H2,1-2H3
InChIKeyBEDYMEDICHGLSE-UHFFFAOYSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 24812799) is 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CCC(=O)N1CCc2cc(OC)c(O)cc2C1.
What is the InChIKey of 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is BEDYMEDICHGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-13(16)14-5-4-9-7-12(17-2)11(15)6-10(9)8-14/h6-7,15H,3-5,8H2,1-2H3.
What are the key properties of 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 24812799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).