6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one

C22H31N5O4 — CID 126913977

IUPAC6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCOc1cc(=O)n(C)cc1C(=O)N1CCN(CCn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)18-6-7-19(28)27(23-18)13-10-25-8-11-26(12-9-25)21(30)16-15-24(4)20(29)14-17(16)31-5/h6-7,14-15H,8-13H2,1-5H3
InChIKeyREBAGAUEIYMLFA-UHFFFAOYSA-N
MW429.52 g/mol
LogP0.71
Rot. Bonds5

About 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126913977) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126913977
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCOc1cc(=O)n(C)cc1C(=O)N1CCN(CCn2nc(C(C)(C)C)ccc2=O)CC1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)18-6-7-19(28)27(23-18)13-10-25-8-11-26(12-9-25)21(30)16-15-24(4)20(29)14-17(16)31-5/h6-7,14-15H,8-13H2,1-5H3
InChIKeyREBAGAUEIYMLFA-UHFFFAOYSA-N
XLogP0.71
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-tert-butyl-2-[2-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913973
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one
CID 126910517
6-tert-butyl-2-[2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913907
6-tert-butyl-2-[2-[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913975
1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one
CID 126914211
6-tert-butyl-2-[2-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914050
4-methoxy-1-methyl-5-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyridin-2-one
CID 126889649
4-methoxy-1-methyl-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyridin-2-one
CID 126852228
6-tert-butyl-2-[2-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914136
4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one
CID 126914209
6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914281
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709738

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one (CID 126913977) is 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one is COc1cc(=O)n(C)cc1C(=O)N1CCN(CCn2nc(C(C)(C)C)ccc2=O)CC1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is REBAGAUEIYMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)18-6-7-19(28)27(23-18)13-10-25-8-11-26(12-9-25)21(30)16-15-24(4)20(29)14-17(16)31-5/h6-7,14-15H,8-13H2,1-5H3.
What are the key properties of 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 429.52 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126913977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).