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

C19H20N4O3S — CID 51964070

IUPAC(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1csc(-c3ncccn3)n1)C[C@H]2O
InChIInChI=1S/C19H20N4O3S/c1-25-15-4-5-16(26-2)17-13(15)9-23(10-14(17)24)8-12-11-27-19(22-12)18-20-6-3-7-21-18/h3-7,11,14,24H,8-10H2,1-2H3/t14-/m1/s1
InChIKeyKOZWAPZCNCYVPY-CQSZACIVSA-N
MW384.46 g/mol
LogP2.67
Rot. Bonds5

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

(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 51964070) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID51964070
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(Cc1csc(-c3ncccn3)n1)C[C@H]2O
InChIInChI=1S/C19H20N4O3S/c1-25-15-4-5-16(26-2)17-13(15)9-23(10-14(17)24)8-12-11-27-19(22-12)18-20-6-3-7-21-18/h3-7,11,14,24H,8-10H2,1-2H3/t14-/m1/s1
InChIKeyKOZWAPZCNCYVPY-CQSZACIVSA-N
XLogP2.67
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
CID 138045719
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
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(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-[(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-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51936980
(4R)-2-(1H-indazol-6-ylmethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 124568787
(4R)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 95582211
(2S,6R)-2,6-dimethyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 94380497

Frequently Asked Questions

What is the IUPAC name of (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 51964070) is (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(Cc1csc(-c3ncccn3)n1)C[C@H]2O.
What is the InChIKey of (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is KOZWAPZCNCYVPY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-25-15-4-5-16(26-2)17-13(15)9-23(10-14(17)24)8-12-11-27-19(22-12)18-20-6-3-7-21-18/h3-7,11,14,24H,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 384.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 51964070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).