methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate

C19H29N3O5 — CID 164914167

IUPACmethyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate
SMILESC=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)C(=O)OC
InChIInChI=1S/C19H29N3O5/c1-12(2)11-27-15-9-17(24)22(21-18(15)13(3)4)10-16(23)20-8-7-14(5)19(25)26-6/h9,12-13H,5,7-8,10-11H2,1-4,6H3,(H,20,23)
InChIKeyTVRKADRZQXCWCA-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.64
Rot. Bonds10

About methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate

methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate (PubChem CID 164914167) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate
PubChem CID164914167
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Namemethyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate
SMILESC=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)C(=O)OC
InChIInChI=1S/C19H29N3O5/c1-12(2)11-27-15-9-17(24)22(21-18(15)13(3)4)10-16(23)20-8-7-14(5)19(25)26-6/h9,12-13H,5,7-8,10-11H2,1-4,6H3,(H,20,23)
InChIKeyTVRKADRZQXCWCA-UHFFFAOYSA-N
XLogP1.64
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoic acid
CID 164914078
N-(3-methylbut-3-enyl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914160
Methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate
CID 164914241

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate (CID 164914167) is methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate is C=C(CCNC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate?
The InChIKey is TVRKADRZQXCWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-12(2)11-27-15-9-17(24)22(21-18(15)13(3)4)10-16(23)20-8-7-14(5)19(25)26-6/h9,12-13H,5,7-8,10-11H2,1-4,6H3,(H,20,23).
What are the key properties of methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate?
methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate has a molecular weight of 379.46 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 164914167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).