2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one

C26H31F3N4O2S — CID 176707731

About 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one

2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one (PubChem CID 176707731) has the molecular formula C26H31F3N4O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
• PubChem CID: 176707731
• Molecular Formula: C26H31F3N4O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
• SMILES: CSN1CCC(Oc2cc3c([C@@H](C)Nc4ccc(C)nc4C(F)(F)F)cc(C)cc3c(=O)n2C)CC1
• InChI: InChI=1S/C26H31F3N4O2S/c1-15-12-19(17(3)31-22-7-6-16(2)30-24(22)26(27,28)29)20-14-23(32(4)25(34)21(20)13-15)35-18-8-10-33(36-5)11-9-18/h6-7,12-14,17-18,31H,8-11H2,1-5H3/t17-/m1/s1
• InChIKey: UYZGODRDCNLPNG-QGZVFWFLSA-N
• XLogP: 5.86
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

The IUPAC name of 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one (CID 176707731) is 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one.

What is the SMILES notation for 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

The canonical SMILES for 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one is CSN1CCC(Oc2cc3c([C@@H](C)Nc4ccc(C)nc4C(F)(F)F)cc(C)cc3c(=O)n2C)CC1.

What is the InChIKey of 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

The InChIKey is UYZGODRDCNLPNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31F3N4O2S/c1-15-12-19(17(3)31-22-7-6-16(2)30-24(22)26(27,28)29)20-14-23(32(4)25(34)21(20)13-15)35-18-8-10-33(36-5)11-9-18/h6-7,12-14,17-18,31H,8-11H2,1-5H3/t17-/m1/s1.

What are the key properties of 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one?

2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one has a molecular weight of 520.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 176707731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).