(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

C21H23N3O4 — CID 51952713

IUPAC(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nc(Cc3ccccc3)no1)C[C@@H]2O
InChIInChI=1S/C21H23N3O4/c1-26-17-8-9-18(27-2)21-15(17)11-24(12-16(21)25)13-20-22-19(23-28-20)10-14-6-4-3-5-7-14/h3-9,16,25H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyMIKLKIIPMMGPLS-INIZCTEOSA-N
MW381.43 g/mol
LogP2.73
Rot. Bonds6

About (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 51952713) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID51952713
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nc(Cc3ccccc3)no1)C[C@@H]2O
InChIInChI=1S/C21H23N3O4/c1-26-17-8-9-18(27-2)21-15(17)11-24(12-16(21)25)13-20-22-19(23-28-20)10-14-6-4-3-5-7-14/h3-9,16,25H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyMIKLKIIPMMGPLS-INIZCTEOSA-N
XLogP2.73
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 94022498
(4S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103734
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56798625
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(4S)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573529
(4R)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573528
5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 43063686
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319
(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94022489
(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 95582211
(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964070

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 51952713) is (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1nc(Cc3ccccc3)no1)C[C@@H]2O.
What is the InChIKey of (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is MIKLKIIPMMGPLS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-17-8-9-18(27-2)21-15(17)11-24(12-16(21)25)13-20-22-19(23-28-20)10-14-6-4-3-5-7-14/h3-9,16,25H,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 381.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 51952713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).