tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C26H32N4O5 — CID 171650520

IUPACtert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(OCc3ccccc3)c2C1=O
InChIInChI=1S/C26H32N4O5/c1-25(2,3)35-24(32)30-15-19-20(22(30)31)21(33-16-18-9-5-4-6-10-18)28-23(27-19)34-17-26-11-7-13-29(26)14-8-12-26/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeyJWTYXZVLXLXCCU-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 171650520) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID171650520
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Nametert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(OCc3ccccc3)c2C1=O
InChIInChI=1S/C26H32N4O5/c1-25(2,3)35-24(32)30-15-19-20(22(30)31)21(33-16-18-9-5-4-6-10-18)28-23(27-19)34-17-26-11-7-13-29(26)14-8-12-26/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeyJWTYXZVLXLXCCU-UHFFFAOYSA-N
XLogP3.95
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 171650520) is tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-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)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(OCc3ccccc3)c2C1=O.
What is the InChIKey of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JWTYXZVLXLXCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-25(2,3)35-24(32)30-15-19-20(22(30)31)21(33-16-18-9-5-4-6-10-18)28-23(27-19)34-17-26-11-7-13-29(26)14-8-12-26/h4-6,9-10H,7-8,11-17H2,1-3H3.
What are the key properties of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171650520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).