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

C19H29N3O5 — CID 164914241

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

methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate (PubChem CID 164914241) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate
• PubChem CID: 164914241
• Molecular Formula: C19H29N3O5
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.21
• IUPAC Name: methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate
• SMILES: C=C(CCC(=O)OC)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O
• InChI: InChI=1S/C19H29N3O5/c1-12(2)11-27-15-9-17(24)22(21-19(15)13(3)4)10-16(23)20-14(5)7-8-18(25)26-6/h9,12-13H,5,7-8,10-11H2,1-4,6H3,(H,20,23)
• InChIKey: BMSLSAMYDRDQHW-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate?

The IUPAC name of methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate (CID 164914241) is methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate.

What is the SMILES notation for methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate?

The canonical SMILES for methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate is C=C(CCC(=O)OC)NC(=O)Cn1nc(C(C)C)c(OCC(C)C)cc1=O.

What is the InChIKey of methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate?

The InChIKey is BMSLSAMYDRDQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-12(2)11-27-15-9-17(24)22(21-19(15)13(3)4)10-16(23)20-14(5)7-8-18(25)26-6/h9,12-13H,5,7-8,10-11H2,1-4,6H3,(H,20,23).

What are the key properties of methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate?

methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate has a molecular weight of 379.46 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetyl]amino]pent-4-enoate is sourced from PubChem (CID 164914241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).