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

C17H21N3O4 — CID 95582211

IUPAC(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nnc(C3CC3)o1)C[C@@H]2O
InChIInChI=1S/C17H21N3O4/c1-22-13-5-6-14(23-2)16-11(13)7-20(8-12(16)21)9-15-18-19-17(24-15)10-3-4-10/h5-6,10,12,21H,3-4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyZLXJOXNDASWPQV-LBPRGKRZSA-N
MW331.37 g/mol
LogP2.01
Rot. Bonds5

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

(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 95582211) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID95582211
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nnc(C3CC3)o1)C[C@@H]2O
InChIInChI=1S/C17H21N3O4/c1-22-13-5-6-14(23-2)16-11(13)7-20(8-12(16)21)9-15-18-19-17(24-15)10-3-4-10/h5-6,10,12,21H,3-4,7-9H2,1-2H3/t12-/m0/s1
InChIKeyZLXJOXNDASWPQV-LBPRGKRZSA-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 (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

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Related Compounds

2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56798625
(4S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103734
(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94022489
(4S)-2-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 97332146
(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
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94016866
(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
(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 51952713
5,8-dimethoxy-2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol;hydrochloride
CID 119929813
(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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 95582211) is (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1nnc(C3CC3)o1)C[C@@H]2O.
What is the InChIKey of (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is ZLXJOXNDASWPQV-LBPRGKRZSA-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)9-15-18-19-17(24-15)10-3-4-10/h5-6,10,12,21H,3-4,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-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 (4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 95582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).