2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde

C15H23N3O2 — CID 167253279

IUPAC2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde
SMILESCc1c(N2CCC(C)(C)CC2)nn(CC=O)c(=O)c1C
InChIInChI=1S/C15H23N3O2/c1-11-12(2)14(20)18(9-10-19)16-13(11)17-7-5-15(3,4)6-8-17/h10H,5-9H2,1-4H3
InChIKeyPQWUPAHTXQRVKB-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.69
Rot. Bonds3

About 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde

2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde (PubChem CID 167253279) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde
PubChem CID167253279
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde
SMILESCc1c(N2CCC(C)(C)CC2)nn(CC=O)c(=O)c1C
InChIInChI=1S/C15H23N3O2/c1-11-12(2)14(20)18(9-10-19)16-13(11)17-7-5-15(3,4)6-8-17/h10H,5-9H2,1-4H3
InChIKeyPQWUPAHTXQRVKB-UHFFFAOYSA-N
XLogP1.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-Methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
CID 156424062
2-[3-(4,4-Dimethylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetaldehyde
CID 167253205

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde (CID 167253279) is 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde is Cc1c(N2CCC(C)(C)CC2)nn(CC=O)c(=O)c1C.
What is the InChIKey of 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde?
The InChIKey is PQWUPAHTXQRVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-12(2)14(20)18(9-10-19)16-13(11)17-7-5-15(3,4)6-8-17/h10H,5-9H2,1-4H3.
What are the key properties of 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde?
2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde has a molecular weight of 277.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylpiperidin-1-yl)-4,5-dimethyl-6-oxopyridazin-1-yl]acetaldehyde is sourced from PubChem (CID 167253279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).