2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

C28H40N4O6 — CID 157112996

About 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (PubChem CID 157112996) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

Molecular Properties

• Compound Name: 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• PubChem CID: 157112996
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1C
• InChI: InChI=1S/C28H40N4O6/c1-4-23-24(16-25(37-23)32-17-20(2)26(33)29-27(32)34)38-28(35)36-15-14-31(18-21-10-6-5-7-11-21)19-22-12-8-9-13-30(22)3/h5-7,10-11,17,22-25H,4,8-9,12-16,18-19H2,1-3H3,(H,29,33,34)/t22?,23-,24?,25-/m1/s1
• InChIKey: VQVHGDMZQHHJDI-RULIFZQXSA-N
• XLogP: 3.05
• TPSA: 106.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The IUPAC name of 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (CID 157112996) is 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

What is the SMILES notation for 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The canonical SMILES for 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)OCCN(Cc1ccccc1)CC1CCCCN1C.

What is the InChIKey of 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The InChIKey is VQVHGDMZQHHJDI-RULIFZQXSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-4-23-24(16-25(37-23)32-17-20(2)26(33)29-27(32)34)38-28(35)36-15-14-31(18-21-10-6-5-7-11-21)19-22-12-8-9-13-30(22)3/h5-7,10-11,17,22-25H,4,8-9,12-16,18-19H2,1-3H3,(H,29,33,34)/t22?,23-,24?,25-/m1/s1.

What are the key properties of 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate has a molecular weight of 528.65 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(1-methylpiperidin-2-yl)methyl]amino]ethyl [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is sourced from PubChem (CID 157112996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).