tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C30H44N6O6 — CID 171650561

About tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 171650561) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 171650561
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2C1=O
• InChI: InChI=1S/C30H44N6O6/c1-28(2,3)41-26(38)35-17-21-22(24(35)37)23(32-25(31-21)40-18-30-11-7-13-34(30)14-8-12-30)33-15-19-9-10-20(16-33)36(19)27(39)42-29(4,5)6/h19-20H,7-18H2,1-6H3
• InChIKey: PWIUOFPUIODDKS-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 117.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 171650561) is tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2C1=O.

What is the InChIKey of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is PWIUOFPUIODDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-28(2,3)41-26(38)35-17-21-22(24(35)37)23(32-25(31-21)40-18-30-11-7-13-34(30)14-8-12-30)33-15-19-9-10-20(16-33)36(19)27(39)42-29(4,5)6/h19-20H,7-18H2,1-6H3.

What are the key properties of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 584.72 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171650561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).