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

C19H26N2O4 — CID 94022489

IUPAC(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1ncc(C(C)(C)C)o1)C[C@H]2O
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16-8-20-17(25-16)11-21-9-12-14(23-4)6-7-15(24-5)18(12)13(22)10-21/h6-8,13,22H,9-11H2,1-5H3/t13-/m1/s1
InChIKeyXRNPYKBKYPFTSQ-CYBMUJFWSA-N
MW346.43 g/mol
LogP3.04
Rot. Bonds4

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

(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 94022489) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID94022489
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1ncc(C(C)(C)C)o1)C[C@H]2O
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16-8-20-17(25-16)11-21-9-12-14(23-4)6-7-15(24-5)18(12)13(22)10-21/h6-8,13,22H,9-11H2,1-5H3/t13-/m1/s1
InChIKeyXRNPYKBKYPFTSQ-CYBMUJFWSA-N
XLogP3.04
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

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Related Compounds

(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-[(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
(4S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103734
(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
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(4R)-2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 51952713
(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94016866
(4R)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964069
(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964070
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56798625

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 94022489) is (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1ncc(C(C)(C)C)o1)C[C@H]2O.
What is the InChIKey of (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is XRNPYKBKYPFTSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)16-8-20-17(25-16)11-21-9-12-14(23-4)6-7-15(24-5)18(12)13(22)10-21/h6-8,13,22H,9-11H2,1-5H3/t13-/m1/s1.
What are the key properties of (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 346.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 94022489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).