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

C33H42N4O6 — CID 158205940

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

[2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (PubChem CID 158205940) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

Molecular Properties

• Compound Name: [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• PubChem CID: 158205940
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(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)OC(CN(Cc1ccccc1)CC1CCCCN1)c1ccccc1
• InChI: InChI=1S/C33H42N4O6/c1-3-27-28(18-30(41-27)37-19-23(2)31(38)35-32(37)39)42-33(40)43-29(25-14-8-5-9-15-25)22-36(20-24-12-6-4-7-13-24)21-26-16-10-11-17-34-26/h4-9,12-15,19,26-30,34H,3,10-11,16-18,20-22H2,1-2H3,(H,35,38,39)/t26?,27-,28?,29?,30-/m1/s1
• InChIKey: BOFGSWYFAIDUMZ-ZNKRKBABSA-N
• XLogP: 4.45
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (CID 158205940) is [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

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

The canonical SMILES for [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(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)OC(CN(Cc1ccccc1)CC1CCCCN1)c1ccccc1.

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

The InChIKey is BOFGSWYFAIDUMZ-ZNKRKBABSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-3-27-28(18-30(41-27)37-19-23(2)31(38)35-32(37)39)42-33(40)43-29(25-14-8-5-9-15-25)22-36(20-24-12-6-4-7-13-24)21-26-16-10-11-17-34-26/h4-9,12-15,19,26-30,34H,3,10-11,16-18,20-22H2,1-2H3,(H,35,38,39)/t26?,27-,28?,29?,30-/m1/s1.

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

[2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate has a molecular weight of 590.72 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is sourced from PubChem (CID 158205940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).