3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid

C25H34N4O7 — CID 171800036

About 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid

3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid (PubChem CID 171800036) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
• PubChem CID: 171800036
• Molecular Formula: C25H34N4O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
• SMILES: COc1ccc(C(=O)N2CCC(OC3CCN(CCC(=O)O)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C25H34N4O7/c1-35-21-3-2-17(16-20(21)29-15-8-22(30)26-25(29)34)24(33)28-13-6-19(7-14-28)36-18-4-10-27(11-5-18)12-9-23(31)32/h2-3,16,18-19H,4-15H2,1H3,(H,31,32)(H,26,30,34)
• InChIKey: WBPKVUVQXRGFQG-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid (CID 171800036) is 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid is COc1ccc(C(=O)N2CCC(OC3CCN(CCC(=O)O)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid?

The InChIKey is WBPKVUVQXRGFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-35-21-3-2-17(16-20(21)29-15-8-22(30)26-25(29)34)24(33)28-13-6-19(7-14-28)36-18-4-10-27(11-5-18)12-9-23(31)32/h2-3,16,18-19H,4-15H2,1H3,(H,31,32)(H,26,30,34).

What are the key properties of 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid?

3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid has a molecular weight of 502.57 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid is sourced from PubChem (CID 171800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).