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

C36H47LiN6O3-2 — CID 163223279

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

lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide (PubChem CID 163223279) has the molecular formula C36H47LiN6O3-2 and a molecular weight of 618.75 g/mol. Its IUPAC name is lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide.

Molecular Properties

• Compound Name: lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide
• PubChem CID: 163223279
• Molecular Formula: C36H47LiN6O3-2
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.39
• IUPAC Name: lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide
• SMILES: Cc1cccc2ccc[c-]c12.[CH2-]Cc1nc(OCC23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+]
• InChI: InChI=1S/C25H38N6O3.C11H9.Li/c1-4-20-21(5-2)28-23(29-22(20)30-13-17-7-8-18(14-30)27-17)34-16-25-10-6-12-31(25)19(9-11-25)15-33-24(32)26-3;1-9-5-4-7-10-6-2-3-8-11(9)10;/h17-19,27H,1-2,4-16H2,3H3,(H,26,32);2-7H,1H3;/q-2;-1;+1/t17?,18?,19-,25?;;/m1../s1
• InChIKey: HEFSXXIYFUUZRZ-GDCGPTQWSA-N
• XLogP: 1.85
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
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)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide?

The IUPAC name of lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide (CID 163223279) is lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide.

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

The canonical SMILES for lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide is Cc1cccc2ccc[c-]c12.[CH2-]Cc1nc(OCC23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+].

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

The InChIKey is HEFSXXIYFUUZRZ-GDCGPTQWSA-N. The full InChI is InChI=1S/C25H38N6O3.C11H9.Li/c1-4-20-21(5-2)28-23(29-22(20)30-13-17-7-8-18(14-30)27-17)34-16-25-10-6-12-31(25)19(9-11-25)15-33-24(32)26-3;1-9-5-4-7-10-6-2-3-8-11(9)10;/h17-19,27H,1-2,4-16H2,3H3,(H,26,32);2-7H,1H3;/q-2;-1;+1/t17?,18?,19-,25?;;/m1../s1.

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

lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide has a molecular weight of 618.75 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-methyl-1H-naphthalen-1-ide is sourced from PubChem (CID 163223279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).