methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate

C16H21NO5 — CID 59687298

IUPACmethyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H21NO5/c1-20-14-6-10-4-5-17-13(12(10)9-15(14)21-2)7-11(18)8-16(19)22-3/h6,9,13,17H,4-5,7-8H2,1-3H3
InChIKeyUCTZABBFFRMEBT-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.41
Rot. Bonds6

About methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate

methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate (PubChem CID 59687298) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
PubChem CID59687298
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)CC1NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H21NO5/c1-20-14-6-10-4-5-17-13(12(10)9-15(14)21-2)7-11(18)8-16(19)22-3/h6,9,13,17H,4-5,7-8H2,1-3H3
InChIKeyUCTZABBFFRMEBT-UHFFFAOYSA-N
XLogP1.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate with MolForge

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Related Compounds

1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
N-cyclopropyl-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509703
2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 124801047
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N-propylacetamide
CID 112509705
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
CID 125482427
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
CID 102058360
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157143

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
The IUPAC name of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate (CID 59687298) is methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate is COC(=O)CC(=O)CC1NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
The InChIKey is UCTZABBFFRMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-14-6-10-4-5-17-13(12(10)9-15(14)21-2)7-11(18)8-16(19)22-3/h6,9,13,17H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate has a molecular weight of 307.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 59687298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).