5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one

C19H24N2O2 — CID 175981525

IUPAC5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(N3CCC(C)CC3)cc12
InChIInChI=1S/C19H24N2O2/c1-12-5-7-21(8-6-12)18-11-16-15(14(3)22)9-13(2)10-17(16)19(23)20(18)4/h9-12H,5-8H2,1-4H3
InChIKeyFFNMAAURPQNWRR-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.29
Rot. Bonds2

About 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one

5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one (PubChem CID 175981525) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one.

Molecular Properties

Compound Name5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one
PubChem CID175981525
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one
SMILESCC(=O)c1cc(C)cc2c(=O)n(C)c(N3CCC(C)CC3)cc12
InChIInChI=1S/C19H24N2O2/c1-12-5-7-21(8-6-12)18-11-16-15(14(3)22)9-13(2)10-17(16)19(23)20(18)4/h9-12H,5-8H2,1-4H3
InChIKeyFFNMAAURPQNWRR-UHFFFAOYSA-N
XLogP3.29
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one?
The IUPAC name of 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one (CID 175981525) is 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one.
What is the SMILES notation for 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one?
The canonical SMILES for 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one is CC(=O)c1cc(C)cc2c(=O)n(C)c(N3CCC(C)CC3)cc12.
What is the InChIKey of 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one?
The InChIKey is FFNMAAURPQNWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12-5-7-21(8-6-12)18-11-16-15(14(3)22)9-13(2)10-17(16)19(23)20(18)4/h9-12H,5-8H2,1-4H3.
What are the key properties of 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one?
5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one has a molecular weight of 312.41 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,7-dimethyl-3-(4-methylpiperidin-1-yl)isoquinolin-1-one is sourced from PubChem (CID 175981525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).