6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one

C16H27N3O2 — CID 111477522

IUPAC6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one
SMILESCC(O)C1CCN(Cn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C16H27N3O2/c1-12(20)13-7-9-18(10-8-13)11-19-15(21)6-5-14(17-19)16(2,3)4/h5-6,12-13,20H,7-11H2,1-4H3
InChIKeyNVGFBOMSAXILPP-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.59
Rot. Bonds3

About 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one (PubChem CID 111477522) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one
PubChem CID111477522
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one
SMILESCC(O)C1CCN(Cn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C16H27N3O2/c1-12(20)13-7-9-18(10-8-13)11-19-15(21)6-5-14(17-19)16(2,3)4/h5-6,12-13,20H,7-11H2,1-4H3
InChIKeyNVGFBOMSAXILPP-UHFFFAOYSA-N
XLogP1.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one (CID 111477522) is 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one is CC(O)C1CCN(Cn2nc(C(C)(C)C)ccc2=O)CC1.
What is the InChIKey of 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one?
The InChIKey is NVGFBOMSAXILPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(20)13-7-9-18(10-8-13)11-19-15(21)6-5-14(17-19)16(2,3)4/h5-6,12-13,20H,7-11H2,1-4H3.
What are the key properties of 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one has a molecular weight of 293.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 111477522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).