3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole

C25H24N2O4 — CID 26012428

IUPAC3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(-c3ccco3)on1)CC2
InChIInChI=1S/C25H24N2O4/c1-28-22-13-18-10-11-27(16-19-14-24(31-26-19)21-9-6-12-30-21)25(17-7-4-3-5-8-17)20(18)15-23(22)29-2/h3-9,12-15,25H,10-11,16H2,1-2H3/t25-/m0/s1
InChIKeyOWLKMGWUSIQXRD-VWLOTQADSA-N
MW416.48 g/mol
LogP5.10
Rot. Bonds6

About 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole

3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (PubChem CID 26012428) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
PubChem CID26012428
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(-c3ccco3)on1)CC2
InChIInChI=1S/C25H24N2O4/c1-28-22-13-18-10-11-27(16-19-14-24(31-26-19)21-9-6-12-30-21)25(17-7-4-3-5-8-17)20(18)15-23(22)29-2/h3-9,12-15,25H,10-11,16H2,1-2H3/t25-/m0/s1
InChIKeyOWLKMGWUSIQXRD-VWLOTQADSA-N
XLogP5.10
TPSA60.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The IUPAC name of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (CID 26012428) is 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(-c3ccco3)on1)CC2.
What is the InChIKey of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The InChIKey is OWLKMGWUSIQXRD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-28-22-13-18-10-11-27(16-19-14-24(31-26-19)21-9-6-12-30-21)25(17-7-4-3-5-8-17)20(18)15-23(22)29-2/h3-9,12-15,25H,10-11,16H2,1-2H3/t25-/m0/s1.
What are the key properties of 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole has a molecular weight of 416.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is sourced from PubChem (CID 26012428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).