1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C27H26N4O4 — CID 55499283

IUPAC1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCc1nc(-c3ccncc3)no1)CC2
InChIInChI=1S/C27H26N4O4/c1-33-22-16-20-12-15-31(26(18-6-4-3-5-7-18)21(20)17-23(22)34-2)25(32)9-8-24-29-27(30-35-24)19-10-13-28-14-11-19/h3-7,10-11,13-14,16-17,26H,8-9,12,15H2,1-2H3
InChIKeyUFTYUIOZLHGJIW-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.26
Rot. Bonds7

About 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 55499283) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID55499283
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCc1nc(-c3ccncc3)no1)CC2
InChIInChI=1S/C27H26N4O4/c1-33-22-16-20-12-15-31(26(18-6-4-3-5-7-18)21(20)17-23(22)34-2)25(32)9-8-24-29-27(30-35-24)19-10-13-28-14-11-19/h3-7,10-11,13-14,16-17,26H,8-9,12,15H2,1-2H3
InChIKeyUFTYUIOZLHGJIW-UHFFFAOYSA-N
XLogP4.26
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one
CID 55910216
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 25468031
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 27446592
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 55499283) is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCc1nc(-c3ccncc3)no1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is UFTYUIOZLHGJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-33-22-16-20-12-15-31(26(18-6-4-3-5-7-18)21(20)17-23(22)34-2)25(32)9-8-24-29-27(30-35-24)19-10-13-28-14-11-19/h3-7,10-11,13-14,16-17,26H,8-9,12,15H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 470.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 55499283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).