benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate

C28H36N4O8 — CID 68634850

About benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate

benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 68634850) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 68634850
• Molecular Formula: C28H36N4O8
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.25
• IUPAC Name: benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1=O
• InChI: InChI=1S/C28H36N4O8/c1-2-39-22(33)16-29-24(34)23-25(35)31(20-12-7-4-8-13-20)27(37)32(26(23)36)21-14-9-15-30(17-21)28(38)40-18-19-10-5-3-6-11-19/h3,5-6,10-11,20-21,35H,2,4,7-9,12-18H2,1H3,(H,29,34)
• InChIKey: IEQBCEXDIJKPPN-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 149.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate (CID 68634850) is benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate is CCOC(=O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCN(C(=O)OCc3ccccc3)C2)c1=O.

What is the InChIKey of benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is IEQBCEXDIJKPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-2-39-22(33)16-29-24(34)23-25(35)31(20-12-7-4-8-13-20)27(37)32(26(23)36)21-14-9-15-30(17-21)28(38)40-18-19-10-5-3-6-11-19/h3,5-6,10-11,20-21,35H,2,4,7-9,12-18H2,1H3,(H,29,34).

What are the key properties of benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate?

benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3-cyclohexyl-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-hydroxy-2,6-dioxopyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68634850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).