1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea

C₁₈H₂₈N₆O₄ — CID 167812139

About 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea

1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea (PubChem CID 167812139) has the molecular formula C₁₈H₂₈N₆O₄ and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea
• PubChem CID: 167812139
• Molecular Formula: C₁₈H₂₈N₆O₄
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.22
• IUPAC Name: 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea
• SMILES: CNC(=O)NCC1CN(C(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)CCO1
• InChI: InChI=1S/C18H28N6O4/c1-19-18(27)20-10-15-12-24(7-8-28-15)17(26)16(25)23-5-3-13(4-6-23)14-9-21-22(2)11-14/h9,11,13,15H,3-8,10,12H2,1-2H3,(H2,19,20,27)
• InChIKey: SQSSFXVJBQQHKP-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?

The IUPAC name of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea (CID 167812139) is 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea.

What is the SMILES notation for 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?

The canonical SMILES for 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea is CNC(=O)NCC1CN(C(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)CCO1.

What is the InChIKey of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?

The InChIKey is SQSSFXVJBQQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-19-18(27)20-10-15-12-24(7-8-28-15)17(26)16(25)23-5-3-13(4-6-23)14-9-21-22(2)11-14/h9,11,13,15H,3-8,10,12H2,1-2H3,(H2,19,20,27).

What are the key properties of 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea?

1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea has a molecular weight of 392.46 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[[4-[2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetyl]morpholin-2-yl]methyl]urea is sourced from PubChem (CID 167812139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167812139 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.