methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate

C15H21N3O3 — CID 104920886

IUPACmethyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C15H21N3O3/c1-12(15(20)21-2)6-9-18-14(19)10-13(11-16-18)17-7-4-3-5-8-17/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyQYKVGSLTTXGMBM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate

methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate (PubChem CID 104920886) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
PubChem CID104920886
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C15H21N3O3/c1-12(15(20)21-2)6-9-18-14(19)10-13(11-16-18)17-7-4-3-5-8-17/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyQYKVGSLTTXGMBM-UHFFFAOYSA-N
XLogP1.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
CID 104920870
Methyl 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoate
CID 104920882
3-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920885
2-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920887
3-Methyl-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920896
3-Methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920903
Methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
CID 113579317
Ethyl 2-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]prop-2-enoate
CID 113579319
(E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579327
Ethyl 2-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 114393904
ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
CID 114393911
Methyl 3-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)propanoate
CID 114393916

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate (CID 104920886) is methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate is COC(=O)C(C)=CCn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
The InChIKey is QYKVGSLTTXGMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(15(20)21-2)6-9-18-14(19)10-13(11-16-18)17-7-4-3-5-8-17/h6,10-11H,3-5,7-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate?
methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 104920886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).