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

C23H29NO3 — CID 135000084

IUPAC1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
SMILESCOc1cc2c(cc1OC)C(CC(=O)C(C)(C)C)N(c1ccccc1)CC2
InChIInChI=1S/C23H29NO3/c1-23(2,3)22(25)15-19-18-14-21(27-5)20(26-4)13-16(18)11-12-24(19)17-9-7-6-8-10-17/h6-10,13-14,19H,11-12,15H2,1-5H3
InChIKeyZUFLGPUUCOHZCP-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.81
Rot. Bonds5

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

1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 135000084) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
PubChem CID135000084
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one
SMILESCOc1cc2c(cc1OC)C(CC(=O)C(C)(C)C)N(c1ccccc1)CC2
InChIInChI=1S/C23H29NO3/c1-23(2,3)22(25)15-19-18-14-21(27-5)20(26-4)13-16(18)11-12-24(19)17-9-7-6-8-10-17/h6-10,13-14,19H,11-12,15H2,1-5H3
InChIKeyZUFLGPUUCOHZCP-UHFFFAOYSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 70814881
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123339472
(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one (CID 135000084) is 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one is COc1cc2c(cc1OC)C(CC(=O)C(C)(C)C)N(c1ccccc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is ZUFLGPUUCOHZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-23(2,3)22(25)15-19-18-14-21(27-5)20(26-4)13-16(18)11-12-24(19)17-9-7-6-8-10-17/h6-10,13-14,19H,11-12,15H2,1-5H3.
What are the key properties of 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one?
1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 367.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 135000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).