1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone

C15H17NO3 — CID 134490745

IUPAC1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone
SMILESCOc1nccc2cc(C(C)=O)c(OC(C)C)cc12
InChIInChI=1S/C15H17NO3/c1-9(2)19-14-8-13-11(7-12(14)10(3)17)5-6-16-15(13)18-4/h5-9H,1-4H3
InChIKeyWXESLBBGYQDECA-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.23
Rot. Bonds4

About 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone

1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone (PubChem CID 134490745) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone
PubChem CID134490745
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone
SMILESCOc1nccc2cc(C(C)=O)c(OC(C)C)cc12
InChIInChI=1S/C15H17NO3/c1-9(2)19-14-8-13-11(7-12(14)10(3)17)5-6-16-15(13)18-4/h5-9H,1-4H3
InChIKeyWXESLBBGYQDECA-UHFFFAOYSA-N
XLogP3.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone?
The IUPAC name of 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone (CID 134490745) is 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone?
The canonical SMILES for 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone is COc1nccc2cc(C(C)=O)c(OC(C)C)cc12.
What is the InChIKey of 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone?
The InChIKey is WXESLBBGYQDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9(2)19-14-8-13-11(7-12(14)10(3)17)5-6-16-15(13)18-4/h5-9H,1-4H3.
What are the key properties of 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone?
1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone has a molecular weight of 259.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-7-propan-2-yloxyisoquinolin-6-yl)ethanone is sourced from PubChem (CID 134490745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).