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

C17H21N3O4 — CID 56798625

IUPAC2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1noc(C3CC3)n1)CC2O
InChIInChI=1S/C17H21N3O4/c1-22-13-5-6-14(23-2)16-11(13)7-20(8-12(16)21)9-15-18-17(24-19-15)10-3-4-10/h5-6,10,12,21H,3-4,7-9H2,1-2H3
InChIKeyQHFFDHWJGYOREU-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.01
Rot. Bonds5

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

2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 56798625) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID56798625
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1noc(C3CC3)n1)CC2O
InChIInChI=1S/C17H21N3O4/c1-22-13-5-6-14(23-2)16-11(13)7-20(8-12(16)21)9-15-18-17(24-19-15)10-3-4-10/h5-6,10,12,21H,3-4,7-9H2,1-2H3
InChIKeyQHFFDHWJGYOREU-UHFFFAOYSA-N
XLogP2.01
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

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Related Compounds

(4S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103734
(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 95582211
(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 51952713
(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
(3S,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 115278431
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(4R)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964069
(4R)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573528
(4S)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573529
(4R)-2-(1H-indazol-6-ylmethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 124568787
(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94022489
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 56798625) is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1noc(C3CC3)n1)CC2O.
What is the InChIKey of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is QHFFDHWJGYOREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-22-13-5-6-14(23-2)16-11(13)7-20(8-12(16)21)9-15-18-17(24-19-15)10-3-4-10/h5-6,10,12,21H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 331.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 56798625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).