lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide

C31H40F2LiN5O-2 — CID 163222787

About lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide

lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide (PubChem CID 163222787) has the molecular formula C31H40F2LiN5O-2 and a molecular weight of 543.63 g/mol. Its IUPAC name is lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide.

Molecular Properties

• Compound Name: lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide
• PubChem CID: 163222787
• Molecular Formula: C31H40F2LiN5O-2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.34
• IUPAC Name: lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide
• SMILES: FC1(F)CCc2[c-]cccc21.[CH2-]Cc1nc(OCC23CCCN2CCC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+]
• InChI: InChI=1S/C22H33N5O.C9H7F2.Li/c1-3-18-19(4-2)24-21(28-15-22-9-5-11-27(22)12-6-10-22)25-20(18)26-13-16-7-8-17(14-26)23-16;10-9(11)6-5-7-3-1-2-4-8(7)9;/h16-17,23H,1-15H2;1-2,4H,5-6H2;/q-2;-1;+1
• InChIKey: CYCLNZUTIDACHM-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide?

The IUPAC name of lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide (CID 163222787) is lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide.

What is the SMILES notation for lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide?

The canonical SMILES for lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide is FC1(F)CCc2[c-]cccc21.[CH2-]Cc1nc(OCC23CCCN2CCC3)nc(N2CC3CCC(C2)N3)c1C[CH2-].[Li+].

What is the InChIKey of lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide?

The InChIKey is CYCLNZUTIDACHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.C9H7F2.Li/c1-3-18-19(4-2)24-21(28-15-22-9-5-11-27(22)12-6-10-22)25-20(18)26-13-16-7-8-17(14-26)23-16;10-9(11)6-5-7-3-1-2-4-8(7)9;/h16-17,23H,1-15H2;1-2,4H,5-6H2;/q-2;-1;+1.

What are the key properties of lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide?

lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide has a molecular weight of 543.63 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[5,6-di(ethyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane;3,3-difluoro-2,7-dihydro-1H-inden-7-ide is sourced from PubChem (CID 163222787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).