2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline

C28H33N3OS — CID 25119062

IUPAC2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline
SMILESCSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)nc4)ccc32)cc1
InChIInChI=1S/C28H33N3OS/c1-30-18-22-16-24(10-13-27(22)28(20-30)21-6-11-26(33-2)12-7-21)32-25-9-8-23(29-17-25)19-31-14-4-3-5-15-31/h6-13,16-17,28H,3-5,14-15,18-20H2,1-2H3
InChIKeyVLEAGNJHWYVHPR-UHFFFAOYSA-N
MW459.66 g/mol
LogP6.16
Rot. Bonds6

About 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline

2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 25119062) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline
PubChem CID25119062
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline
SMILESCSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)nc4)ccc32)cc1
InChIInChI=1S/C28H33N3OS/c1-30-18-22-16-24(10-13-27(22)28(20-30)21-6-11-26(33-2)12-7-21)32-25-9-8-23(29-17-25)19-31-14-4-3-5-15-31/h6-13,16-17,28H,3-5,14-15,18-20H2,1-2H3
InChIKeyVLEAGNJHWYVHPR-UHFFFAOYSA-N
XLogP6.16
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline (CID 25119062) is 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline is CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)nc4)ccc32)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VLEAGNJHWYVHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-30-18-22-16-24(10-13-27(22)28(20-30)21-6-11-26(33-2)12-7-21)32-25-9-8-23(29-17-25)19-31-14-4-3-5-15-31/h6-13,16-17,28H,3-5,14-15,18-20H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline?
2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline has a molecular weight of 459.66 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)-7-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25119062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).