4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine

C27H31N3O2S — CID 25119406

IUPAC4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine
SMILESCSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCOCC5)cn4)ccc32)cc1
InChIInChI=1S/C27H31N3O2S/c1-29-18-22-15-23(6-9-25(22)26(19-29)21-4-7-24(33-2)8-5-21)32-27-10-3-20(16-28-27)17-30-11-13-31-14-12-30/h3-10,15-16,26H,11-14,17-19H2,1-2H3
InChIKeyOBQGUQBIJPHQCO-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.01
Rot. Bonds6

About 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine

4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine (PubChem CID 25119406) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine
PubChem CID25119406
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine
SMILESCSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCOCC5)cn4)ccc32)cc1
InChIInChI=1S/C27H31N3O2S/c1-29-18-22-15-23(6-9-25(22)26(19-29)21-4-7-24(33-2)8-5-21)32-27-10-3-20(16-28-27)17-30-11-13-31-14-12-30/h3-10,15-16,26H,11-14,17-19H2,1-2H3
InChIKeyOBQGUQBIJPHQCO-UHFFFAOYSA-N
XLogP5.01
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine (CID 25119406) is 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine is CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCOCC5)cn4)ccc32)cc1.
What is the InChIKey of 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine?
The InChIKey is OBQGUQBIJPHQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-29-18-22-15-23(6-9-25(22)26(19-29)21-4-7-24(33-2)8-5-21)32-27-10-3-20(16-28-27)17-30-11-13-31-14-12-30/h3-10,15-16,26H,11-14,17-19H2,1-2H3.
What are the key properties of 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine?
4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine has a molecular weight of 461.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 25119406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).