6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one

C19H28N4O3 — CID 126862227

IUPAC6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)C3CCC(=O)N3)CC2)n1
InChIInChI=1S/C19H28N4O3/c1-19(2,3)15-5-7-17(25)23(21-15)12-13-8-10-22(11-9-13)18(26)14-4-6-16(24)20-14/h5,7,13-14H,4,6,8-12H2,1-3H3,(H,20,24)
InChIKeyDFLIZRHCDQVZDM-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.06
Rot. Bonds3

About 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862227) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862227
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)C3CCC(=O)N3)CC2)n1
InChIInChI=1S/C19H28N4O3/c1-19(2,3)15-5-7-17(25)23(21-15)12-13-8-10-22(11-9-13)18(26)14-4-6-16(24)20-14/h5,7,13-14H,4,6,8-12H2,1-3H3,(H,20,24)
InChIKeyDFLIZRHCDQVZDM-UHFFFAOYSA-N
XLogP1.06
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.06
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-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862227) is 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)C3CCC(=O)N3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is DFLIZRHCDQVZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-19(2,3)15-5-7-17(25)23(21-15)12-13-8-10-22(11-9-13)18(26)14-4-6-16(24)20-14/h5,7,13-14H,4,6,8-12H2,1-3H3,(H,20,24).
What are the key properties of 6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 360.46 g/mol, XLogP of 1.06, 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-[[1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).