lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide

C39H51LiN6O3-2 — CID 163222863

About lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide

lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide (PubChem CID 163222863) has the molecular formula C39H51LiN6O3-2 and a molecular weight of 658.82 g/mol. Its IUPAC name is lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide.

Molecular Properties

• Compound Name: lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide
• PubChem CID: 163222863
• Molecular Formula: C39H51LiN6O3-2
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.42
• IUPAC Name: lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide
• SMILES: CCc1cccc2ccc[c-]c12.[CH2-]Cc1c([CH2-])nc(OC[C@]23CCCN2[C@@H](COC(=O)N2CCCC2)CC3)nc1N1CC2CCC(C1)N2.[Li+]
• InChI: InChI=1S/C27H40N6O3.C12H11.Li/c1-3-23-19(2)28-25(30-24(23)32-15-20-7-8-21(16-32)29-20)36-18-27-10-6-14-33(27)22(9-11-27)17-35-26(34)31-12-4-5-13-31;1-2-10-7-5-8-11-6-3-4-9-12(10)11;/h20-22,29H,1-18H2;3-8H,2H2,1H3;/q-2;-1;+1/t20?,21?,22-,27-;;/m1../s1
• InChIKey: HQUDJHRQFBWJJX-RIJPDXDRSA-N
• XLogP: 2.79
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide?

The IUPAC name of lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide (CID 163222863) is lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide.

What is the SMILES notation for lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide?

The canonical SMILES for lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide is CCc1cccc2ccc[c-]c12.[CH2-]Cc1c([CH2-])nc(OC[C@]23CCCN2[C@@H](COC(=O)N2CCCC2)CC3)nc1N1CC2CCC(C1)N2.[Li+].

What is the InChIKey of lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide?

The InChIKey is HQUDJHRQFBWJJX-RIJPDXDRSA-N. The full InChI is InChI=1S/C27H40N6O3.C12H11.Li/c1-3-23-19(2)28-25(30-24(23)32-15-20-7-8-21(16-32)29-20)36-18-27-10-6-14-33(27)22(9-11-27)17-35-26(34)31-12-4-5-13-31;1-2-10-7-5-8-11-6-3-4-9-12(10)11;/h20-22,29H,1-18H2;3-8H,2H2,1H3;/q-2;-1;+1/t20?,21?,22-,27-;;/m1../s1.

What are the key properties of lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide?

lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide has a molecular weight of 658.82 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate;8-ethyl-1H-naphthalen-1-ide is sourced from PubChem (CID 163222863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).