tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H37N7O3 — CID 169132021

About tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169132021) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169132021
• Molecular Formula: C25H37N7O3
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.30
• IUPAC Name: tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cn1cnc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C25H37N7O3/c1-24(2,3)35-23(33)32-17-7-8-18(32)14-30(13-17)21-19-20(26-16-29(19)4)27-22(28-21)34-15-25-9-5-11-31(25)12-6-10-25/h16-18H,5-15H2,1-4H3
• InChIKey: VWXYHUPDHBTRBM-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 88.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169132021) is tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cn1cnc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is VWXYHUPDHBTRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-24(2,3)35-23(33)32-17-7-8-18(32)14-30(13-17)21-19-20(26-16-29(19)4)27-22(28-21)34-15-25-9-5-11-31(25)12-6-10-25/h16-18H,5-15H2,1-4H3.

What are the key properties of tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 483.62 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methylpurin-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).