(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol

C13H15N3O2S — CID 96575452

IUPAC(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1nnc(CN2Cc3ccccc3[C@@H](O)C2)s1
InChIInChI=1S/C13H15N3O2S/c1-18-13-15-14-12(19-13)8-16-6-9-4-2-3-5-10(9)11(17)7-16/h2-5,11,17H,6-8H2,1H3/t11-/m0/s1
InChIKeyKBSWYWMXKCIQSS-NSHDSACASA-N
MW277.35 g/mol
LogP1.60
Rot. Bonds3

About (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 96575452) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID96575452
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1nnc(CN2Cc3ccccc3[C@@H](O)C2)s1
InChIInChI=1S/C13H15N3O2S/c1-18-13-15-14-12(19-13)8-16-6-9-4-2-3-5-10(9)11(17)7-16/h2-5,11,17H,6-8H2,1H3/t11-/m0/s1
InChIKeyKBSWYWMXKCIQSS-NSHDSACASA-N
XLogP1.60
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572853
4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12523054
(4S)-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96574645
(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70774986
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-4-one
CID 72936620
2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 97154666
2-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 70726889
6-methoxy-2-(2-sulfanylethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 144821041
(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94796629
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70712879

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 96575452) is (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is COc1nnc(CN2Cc3ccccc3[C@@H](O)C2)s1.
What is the InChIKey of (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is KBSWYWMXKCIQSS-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13-15-14-12(19-13)8-16-6-9-4-2-3-5-10(9)11(17)7-16/h2-5,11,17H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 277.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 96575452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).