lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide

C37H49LiN6O3-2 — CID 163223455

IUPAClithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide
SMILESCCc1cccc2ccc[c-]c12.[CH2-]Cc1nc(OC[C@]23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+]
InChIInChI=1S/C25H38N6O3.C12H11.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;1-2-10-7-5-8-11-6-3-4-9-12(10)11;/h17-19,27H,1-2,4-16H2,3H3,(H,26,32);3-8H,2H2,1H3;/q-2;-1;+1/t17?,18?,19-,25-;;/m1../s1
InChIKeyKMNIDSVTNTWKDA-LTBDDADTSA-N
MW632.78 g/mol
LogP2.11
Rot. Bonds9

About lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide

lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide (PubChem CID 163223455) has the molecular formula C37H49LiN6O3-2 and a molecular weight of 632.78 g/mol. Its IUPAC name is lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide.

Molecular Properties

Compound Namelithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide
PubChem CID163223455
Molecular FormulaC37H49LiN6O3-2
Molecular Weight632.78 g/mol
Exact Mass632.40
IUPAC Namelithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide
SMILESCCc1cccc2ccc[c-]c12.[CH2-]Cc1nc(OC[C@]23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+]
InChIInChI=1S/C25H38N6O3.C12H11.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;1-2-10-7-5-8-11-6-3-4-9-12(10)11;/h17-19,27H,1-2,4-16H2,3H3,(H,26,32);3-8H,2H2,1H3;/q-2;-1;+1/t17?,18?,19-,25-;;/m1../s1
InChIKeyKMNIDSVTNTWKDA-LTBDDADTSA-N
XLogP2.11
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide?
The IUPAC name of lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide (CID 163223455) is lithium;[(3R,8R)-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-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)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-ethyl-1H-naphthalen-1-ide?
The canonical SMILES for lithium;[(3R,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-ethyl-1H-naphthalen-1-ide is CCc1cccc2ccc[c-]c12.[CH2-]Cc1nc(OC[C@]23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+].
What is the InChIKey of lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide?
The InChIKey is KMNIDSVTNTWKDA-LTBDDADTSA-N. The full InChI is InChI=1S/C25H38N6O3.C12H11.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;1-2-10-7-5-8-11-6-3-4-9-12(10)11;/h17-19,27H,1-2,4-16H2,3H3,(H,26,32);3-8H,2H2,1H3;/q-2;-1;+1/t17?,18?,19-,25-;;/m1../s1.
What are the key properties of lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide?
lithium;[(3R,8R)-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-ethyl-1H-naphthalen-1-ide has a molecular weight of 632.78 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 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)-5,6-di(ethyl)pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate;8-ethyl-1H-naphthalen-1-ide is sourced from PubChem (CID 163223455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).