1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one

C17H25NO3 — CID 110635796

IUPAC1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(C(=O)C(C)C)C2
InChIInChI=1S/C17H25NO3/c1-11(2)16(19)18-9-12-7-14(20-5)15(21-6)8-13(12)17(3,4)10-18/h7-8,11H,9-10H2,1-6H3
InChIKeyVRJDKFNSUHHCOP-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.98
Rot. Bonds3

About 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one

1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one (PubChem CID 110635796) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
PubChem CID110635796
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(C)(C)CN(C(=O)C(C)C)C2
InChIInChI=1S/C17H25NO3/c1-11(2)16(19)18-9-12-7-14(20-5)15(21-6)8-13(12)17(3,4)10-18/h7-8,11H,9-10H2,1-6H3
InChIKeyVRJDKFNSUHHCOP-UHFFFAOYSA-N
XLogP2.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
CID 110635847
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
CID 110635807
N-cyclopentyl-6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxamide
CID 110670006
3-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)benzonitrile
CID 110635813
(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
CID 7453280
5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid
CID 67544480
1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51226432
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
CID 164568695
ethyl 6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carboxylate
CID 110635780
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
(1S)-2-hydroxy-6,7-dimethoxy-1,4,4-trimethyl-1,3-dihydroisoquinoline
CID 134926125

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one (CID 110635796) is 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one is COc1cc2c(cc1OC)C(C)(C)CN(C(=O)C(C)C)C2.
What is the InChIKey of 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one?
The InChIKey is VRJDKFNSUHHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)16(19)18-9-12-7-14(20-5)15(21-6)8-13(12)17(3,4)10-18/h7-8,11H,9-10H2,1-6H3.
What are the key properties of 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one?
1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 110635796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).