[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C25H28N2O4 — CID 92770749

IUPAC[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](C(C)C)N(C(=O)c1c(-c3ccccc3)noc1C)CC2
InChIInChI=1S/C25H28N2O4/c1-15(2)24-19-14-21(30-5)20(29-4)13-18(19)11-12-27(24)25(28)22-16(3)31-26-23(22)17-9-7-6-8-10-17/h6-10,13-15,24H,11-12H2,1-5H3/t24-/m1/s1
InChIKeyISSVIXZSYNLSDM-XMMPIXPASA-N
MW420.51 g/mol
LogP5.06
Rot. Bonds5

About [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 92770749) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID92770749
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](C(C)C)N(C(=O)c1c(-c3ccccc3)noc1C)CC2
InChIInChI=1S/C25H28N2O4/c1-15(2)24-19-14-21(30-5)20(29-4)13-18(19)11-12-27(24)25(28)22-16(3)31-26-23(22)17-9-7-6-8-10-17/h6-10,13-15,24H,11-12H2,1-5H3/t24-/m1/s1
InChIKeyISSVIXZSYNLSDM-XMMPIXPASA-N
XLogP5.06
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92821769
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92818859
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98409026
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92819883
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628321
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
CID 53494514
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 25288777

Frequently Asked Questions

What is the IUPAC name of [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 92770749) is [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is COc1cc2c(cc1OC)[C@@H](C(C)C)N(C(=O)c1c(-c3ccccc3)noc1C)CC2.
What is the InChIKey of [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ISSVIXZSYNLSDM-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15(2)24-19-14-21(30-5)20(29-4)13-18(19)11-12-27(24)25(28)22-16(3)31-26-23(22)17-9-7-6-8-10-17/h6-10,13-15,24H,11-12H2,1-5H3/t24-/m1/s1.
What are the key properties of [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 420.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 92770749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).