2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C19H23N3O4 — CID 133079824

IUPAC2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCC(O)(COc3ccccc3)CC2)n1
InChIInChI=1S/C19H23N3O4/c1-15-7-8-17(23)22(20-15)13-18(24)21-11-9-19(25,10-12-21)14-26-16-5-3-2-4-6-16/h2-8,25H,9-14H2,1H3
InChIKeySSWLTSVZRMPYPM-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 133079824) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID133079824
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCC(O)(COc3ccccc3)CC2)n1
InChIInChI=1S/C19H23N3O4/c1-15-7-8-17(23)22(20-15)13-18(24)21-11-9-19(25,10-12-21)14-26-16-5-3-2-4-6-16/h2-8,25H,9-14H2,1H3
InChIKeySSWLTSVZRMPYPM-UHFFFAOYSA-N
XLogP0.98
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 133079824) is 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2CCC(O)(COc3ccccc3)CC2)n1.
What is the InChIKey of 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is SSWLTSVZRMPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-15-7-8-17(23)22(20-15)13-18(24)21-11-9-19(25,10-12-21)14-26-16-5-3-2-4-6-16/h2-8,25H,9-14H2,1H3.
What are the key properties of 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 133079824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).