1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone

C22H26N2O3S — CID 92598605

IUPAC1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCOc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)CSc1ccncc1)C2
InChIInChI=1S/C22H26N2O3S/c1-26-19-3-2-17-14-24(22(25)15-28-20-4-8-23-9-5-20)21(13-18(17)12-19)16-6-10-27-11-7-16/h2-5,8-9,12,16,21H,6-7,10-11,13-15H2,1H3/t21-/m1/s1
InChIKeyWCOLDLSWIYOWAW-OAQYLSRUSA-N
MW398.53 g/mol
LogP3.56
Rot. Bonds5

About 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone

1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 92598605) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID92598605
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCOc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)CSc1ccncc1)C2
InChIInChI=1S/C22H26N2O3S/c1-26-19-3-2-17-14-24(22(25)15-28-20-4-8-23-9-5-20)21(13-18(17)12-19)16-6-10-27-11-7-16/h2-5,8-9,12,16,21H,6-7,10-11,13-15H2,1H3/t21-/m1/s1
InChIKeyWCOLDLSWIYOWAW-OAQYLSRUSA-N
XLogP3.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110224908
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92597734
(3-ethyl-1-methylpyrazol-5-yl)-[6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110224705
[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 92598614
(3S)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
CID 92596462
methyl 4-(2-pyridin-4-ylsulfanylacetyl)morpholine-3-carboxylate
CID 115669932
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-morpholin-4-ylethanone
CID 84596415
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 25178335
(3R)-6-methoxy-3-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 92598631

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone (CID 92598605) is 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone is COc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)CSc1ccncc1)C2.
What is the InChIKey of 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is WCOLDLSWIYOWAW-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-26-19-3-2-17-14-24(22(25)15-28-20-4-8-23-9-5-20)21(13-18(17)12-19)16-6-10-27-11-7-16/h2-5,8-9,12,16,21H,6-7,10-11,13-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 398.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-6-methoxy-3-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 92598605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).