6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one

C23H26N2O4S — CID 11339320

IUPAC6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(C3CCN(S(C)(=O)=O)CC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H26N2O4S/c1-24-22(17-11-13-25(14-12-17)30(3,27)28)21(16-7-5-4-6-8-16)20-15-18(29-2)9-10-19(20)23(24)26/h4-10,15,17H,11-14H2,1-3H3
InChIKeyXLMKJVAAKBQFFY-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.35
Rot. Bonds4

About 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one

6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one (PubChem CID 11339320) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one
PubChem CID11339320
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(C3CCN(S(C)(=O)=O)CC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H26N2O4S/c1-24-22(17-11-13-25(14-12-17)30(3,27)28)21(16-7-5-4-6-8-16)20-15-18(29-2)9-10-19(20)23(24)26/h4-10,15,17H,11-14H2,1-3H3
InChIKeyXLMKJVAAKBQFFY-UHFFFAOYSA-N
XLogP3.35
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one?
The IUPAC name of 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one (CID 11339320) is 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one is COc1ccc2c(=O)n(C)c(C3CCN(S(C)(=O)=O)CC3)c(-c3ccccc3)c2c1.
What is the InChIKey of 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one?
The InChIKey is XLMKJVAAKBQFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-24-22(17-11-13-25(14-12-17)30(3,27)28)21(16-7-5-4-6-8-16)20-15-18(29-2)9-10-19(20)23(24)26/h4-10,15,17H,11-14H2,1-3H3.
What are the key properties of 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one?
6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one has a molecular weight of 426.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 11339320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).