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

C17H23N3O4 — CID 94022498

IUPAC(4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nc(C(C)C)no1)C[C@H]2O
InChIInChI=1S/C17H23N3O4/c1-10(2)17-18-15(24-19-17)9-20-7-11-13(22-3)5-6-14(23-4)16(11)12(21)8-20/h5-6,10,12,21H,7-9H2,1-4H3/t12-/m1/s1
InChIKeyZRRKRDJJZLCSTO-GFCCVEGCSA-N
MW333.39 g/mol
LogP2.26
Rot. Bonds5

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

(4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 94022498) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID94022498
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1nc(C(C)C)no1)C[C@H]2O
InChIInChI=1S/C17H23N3O4/c1-10(2)17-18-15(24-19-17)9-20-7-11-13(22-3)5-6-14(23-4)16(11)12(21)8-20/h5-6,10,12,21H,7-9H2,1-4H3/t12-/m1/s1
InChIKeyZRRKRDJJZLCSTO-GFCCVEGCSA-N
XLogP2.26
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 51952713
(4R)-5,8-dimethoxy-2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 98718134
(4S)-5,8-dimethoxy-2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103741
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56798625
(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 95582211
(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94022489
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

Frequently Asked Questions

What is the IUPAC name of (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (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) is (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1nc(C(C)C)no1)C[C@H]2O.
What is the InChIKey of (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is ZRRKRDJJZLCSTO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-10(2)17-18-15(24-19-17)9-20-7-11-13(22-3)5-6-14(23-4)16(11)12(21)8-20/h5-6,10,12,21H,7-9H2,1-4H3/t12-/m1/s1.
What are the key properties of (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 333.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,8-dimethoxy-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 94022498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).