1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone

C21H21NO3 — CID 90849281

IUPAC1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone
SMILESCOCc1cc2cnc(-c3cccc(C(C)=O)c3)cc2cc1COC
InChIInChI=1S/C21H21NO3/c1-14(23)15-5-4-6-16(7-15)21-10-17-8-19(12-24-2)20(13-25-3)9-18(17)11-22-21/h4-11H,12-13H2,1-3H3
InChIKeyGMOAHDLALICOPD-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.40
Rot. Bonds6

About 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone

1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone (PubChem CID 90849281) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone
PubChem CID90849281
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone
SMILESCOCc1cc2cnc(-c3cccc(C(C)=O)c3)cc2cc1COC
InChIInChI=1S/C21H21NO3/c1-14(23)15-5-4-6-16(7-15)21-10-17-8-19(12-24-2)20(13-25-3)9-18(17)11-22-21/h4-11H,12-13H2,1-3H3
InChIKeyGMOAHDLALICOPD-UHFFFAOYSA-N
XLogP4.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone (CID 90849281) is 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone is COCc1cc2cnc(-c3cccc(C(C)=O)c3)cc2cc1COC.
What is the InChIKey of 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone?
The InChIKey is GMOAHDLALICOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(23)15-5-4-6-16(7-15)21-10-17-8-19(12-24-2)20(13-25-3)9-18(17)11-22-21/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone?
1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone has a molecular weight of 335.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone is sourced from PubChem (CID 90849281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).