1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

C25H25NO4 — CID 2442883

IUPAC1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C25H25NO4/c1-28-22-15-19-13-14-26(24(27)17-30-20-11-7-4-8-12-20)25(18-9-5-3-6-10-18)21(19)16-23(22)29-2/h3-12,15-16,25H,13-14,17H2,1-2H3/t25-/m0/s1
InChIKeyTUPFYICGOJBVOS-VWLOTQADSA-N
MW403.48 g/mol
LogP4.26
Rot. Bonds6

About 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (PubChem CID 2442883) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
PubChem CID2442883
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C25H25NO4/c1-28-22-15-19-13-14-26(24(27)17-30-20-11-7-4-8-12-20)25(18-9-5-3-6-10-18)21(19)16-23(22)29-2/h3-12,15-16,25H,13-14,17H2,1-2H3/t25-/m0/s1
InChIKeyTUPFYICGOJBVOS-VWLOTQADSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
1-[(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 1043024
6-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24685674
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 1306322
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (CID 2442883) is 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The InChIKey is TUPFYICGOJBVOS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25NO4/c1-28-22-15-19-13-14-26(24(27)17-30-20-11-7-4-8-12-20)25(18-9-5-3-6-10-18)21(19)16-23(22)29-2/h3-12,15-16,25H,13-14,17H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone has a molecular weight of 403.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 2442883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).