1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one

C17H25NO3 — CID 102058365

IUPAC1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1cc2c(cc1OC)[C@@H](CC(=O)C(C)(C)C)NCC2
InChIInChI=1S/C17H25NO3/c1-17(2,3)16(19)10-13-12-9-15(21-5)14(20-4)8-11(12)6-7-18-13/h8-9,13,18H,6-7,10H2,1-5H3/t13-/m1/s1
InChIKeyFNFBHZGSTKZAST-CYBMUJFWSA-N
MW291.39 g/mol
LogP2.90
Rot. Bonds4

About 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one

1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 102058365) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID102058365
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1cc2c(cc1OC)[C@@H](CC(=O)C(C)(C)C)NCC2
InChIInChI=1S/C17H25NO3/c1-17(2,3)16(19)10-13-12-9-15(21-5)14(20-4)8-11(12)6-7-18-13/h8-9,13,18H,6-7,10H2,1-5H3/t13-/m1/s1
InChIKeyFNFBHZGSTKZAST-CYBMUJFWSA-N
XLogP2.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one 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
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
N-cyclopropyl-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509703
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N-propylacetamide
CID 112509705
2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 124801047
(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]-N-(3-hydroxypropyl)acetamide
CID 125482427
6,7-dimethoxy-1-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106777713
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one (CID 102058365) is 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one is COc1cc2c(cc1OC)[C@@H](CC(=O)C(C)(C)C)NCC2.
What is the InChIKey of 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is FNFBHZGSTKZAST-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)16(19)10-13-12-9-15(21-5)14(20-4)8-11(12)6-7-18-13/h8-9,13,18H,6-7,10H2,1-5H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one?
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 291.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 102058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).