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

C24H26N2O3 — CID 11417906

IUPAC3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(C3CCN(C(C)=O)CC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C24H26N2O3/c1-16(27)26-13-11-18(12-14-26)23-22(17-7-5-4-6-8-17)21-15-19(29-3)9-10-20(21)24(28)25(23)2/h4-10,15,18H,11-14H2,1-3H3
InChIKeyMZBQUOMWSFQLQB-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.94
Rot. Bonds3

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

3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 11417906) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
PubChem CID11417906
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(C)c(C3CCN(C(C)=O)CC3)c(-c3ccccc3)c2c1
InChIInChI=1S/C24H26N2O3/c1-16(27)26-13-11-18(12-14-26)23-22(17-7-5-4-6-8-17)21-15-19(29-3)9-10-20(21)24(28)25(23)2/h4-10,15,18H,11-14H2,1-3H3
InChIKeyMZBQUOMWSFQLQB-UHFFFAOYSA-N
XLogP3.94
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one (CID 11417906) is 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one is COc1ccc2c(=O)n(C)c(C3CCN(C(C)=O)CC3)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is MZBQUOMWSFQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16(27)26-13-11-18(12-14-26)23-22(17-7-5-4-6-8-17)21-15-19(29-3)9-10-20(21)24(28)25(23)2/h4-10,15,18H,11-14H2,1-3H3.
What are the key properties of 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one?
3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 390.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-6-methoxy-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 11417906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).