6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one

C17H25NO3 — CID 106801127

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
SMILESCCC(=O)CCCN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C17H25NO3/c1-4-15(19)6-5-8-18-9-7-13-10-16(20-2)17(21-3)11-14(13)12-18/h10-11H,4-9,12H2,1-3H3
InChIKeyMUBVSYCNRMMQPM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.82
Rot. Bonds7

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one (PubChem CID 106801127) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
PubChem CID106801127
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
SMILESCCC(=O)CCCN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C17H25NO3/c1-4-15(19)6-5-8-18-9-7-13-10-16(20-2)17(21-3)11-14(13)12-18/h10-11H,4-9,12H2,1-3H3
InChIKeyMUBVSYCNRMMQPM-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109031254
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409105
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 75488987
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 75488986
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide
CID 26509484

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one (CID 106801127) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one is CCC(=O)CCCN1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one?
The InChIKey is MUBVSYCNRMMQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-15(19)6-5-8-18-9-7-13-10-16(20-2)17(21-3)11-14(13)12-18/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one has a molecular weight of 291.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one is sourced from PubChem (CID 106801127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).