2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one

C21H27N3O2 — CID 4136096

IUPAC2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)N3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-4-6-18(7-5-15)19-8-9-21(26)24(22-19)11-10-20(25)23-13-16(2)12-17(3)14-23/h4-9,16-17H,10-14H2,1-3H3
InChIKeyRDPKRRYXMMBDED-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.11
Rot. Bonds4

About 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one

2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one (PubChem CID 4136096) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
PubChem CID4136096
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CCC(=O)N3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-4-6-18(7-5-15)19-8-9-21(26)24(22-19)11-10-20(25)23-13-16(2)12-17(3)14-23/h4-9,16-17H,10-14H2,1-3H3
InChIKeyRDPKRRYXMMBDED-UHFFFAOYSA-N
XLogP3.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one (CID 4136096) is 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CC(C)CC(C)C3)n2)cc1.
What is the InChIKey of 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
The InChIKey is RDPKRRYXMMBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-4-6-18(7-5-15)19-8-9-21(26)24(22-19)11-10-20(25)23-13-16(2)12-17(3)14-23/h4-9,16-17H,10-14H2,1-3H3.
What are the key properties of 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one?
2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one has a molecular weight of 353.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-6-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 4136096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).