7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H20N4O4S — CID 51964417

IUPAC7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OC)c2c1CN(Cc1cc(=O)n3nc(C)sc3n1)C[C@H]2O
InChIInChI=1S/C18H20N4O4S/c1-10-20-22-16(24)6-11(19-18(22)27-10)7-21-8-12-14(25-2)4-5-15(26-3)17(12)13(23)9-21/h4-6,13,23H,7-9H2,1-3H3/t13-/m1/s1
InChIKeyIOVZNUBZWGGOCQ-CYBMUJFWSA-N
MW388.45 g/mol
LogP1.53
Rot. Bonds4

About 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51964417) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51964417
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(OC)c2c1CN(Cc1cc(=O)n3nc(C)sc3n1)C[C@H]2O
InChIInChI=1S/C18H20N4O4S/c1-10-20-22-16(24)6-11(19-18(22)27-10)7-21-8-12-14(25-2)4-5-15(26-3)17(12)13(23)9-21/h4-6,13,23H,7-9H2,1-3H3/t13-/m1/s1
InChIKeyIOVZNUBZWGGOCQ-CYBMUJFWSA-N
XLogP1.53
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964070
(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
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
7-[(4-benzoylpiperidin-1-yl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55829270
2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
CID 138045719
(4S)-2-[(5-chlorothiadiazol-4-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94016866
(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
(4R)-2-(1H-indazol-6-ylmethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 124568787
(4S)-5,8-dimethoxy-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51936980

Frequently Asked Questions

What is the IUPAC name of 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51964417) is 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(OC)c2c1CN(Cc1cc(=O)n3nc(C)sc3n1)C[C@H]2O.
What is the InChIKey of 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IOVZNUBZWGGOCQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-10-20-22-16(24)6-11(19-18(22)27-10)7-21-8-12-14(25-2)4-5-15(26-3)17(12)13(23)9-21/h4-6,13,23H,7-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 388.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51964417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).