[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

C22H23N3O4S — CID 99804120

IUPAC[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1cnc(SC)n1-c1ccccc1)C[C@H]2O
InChIInChI=1S/C22H23N3O4S/c1-28-18-9-10-19(29-2)20-15(18)12-24(13-17(20)26)21(27)16-11-23-22(30-3)25(16)14-7-5-4-6-8-14/h4-11,17,26H,12-13H2,1-3H3/t17-/m1/s1
InChIKeyLLPPALKAIKFGEU-QGZVFWFLSA-N
MW425.51 g/mol
LogP3.30
Rot. Bonds5

About [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone

[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (PubChem CID 99804120) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
PubChem CID99804120
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)c1cnc(SC)n1-c1ccccc1)C[C@H]2O
InChIInChI=1S/C22H23N3O4S/c1-28-18-9-10-19(29-2)20-15(18)12-24(13-17(20)26)21(27)16-11-23-22(30-3)25(16)14-7-5-4-6-8-14/h4-11,17,26H,12-13H2,1-3H3/t17-/m1/s1
InChIKeyLLPPALKAIKFGEU-QGZVFWFLSA-N
XLogP3.30
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 99804119
(5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 124883736
[4-(3-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 38601110
[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 78824493
(2-methylsulfanyl-3-phenylimidazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 86833858
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
[1-[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33180217
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 31060142
[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 31060141
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159
[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878395

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The IUPAC name of [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone (CID 99804120) is [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is COc1ccc(OC)c2c1CN(C(=O)c1cnc(SC)n1-c1ccccc1)C[C@H]2O.
What is the InChIKey of [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
The InChIKey is LLPPALKAIKFGEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-18-9-10-19(29-2)20-15(18)12-24(13-17(20)26)21(27)16-11-23-22(30-3)25(16)14-7-5-4-6-8-14/h4-11,17,26H,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone?
[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone has a molecular weight of 425.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone is sourced from PubChem (CID 99804120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).