tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C30H32N6O5 — CID 89288007

About tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 89288007) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
• PubChem CID: 89288007
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2=CN(c3nc(-c4ccc5oc(=O)ccc5c4)c4ncn(C5CCCCO5)c4n3)CC2C1
• InChI: InChI=1S/C30H32N6O5/c1-30(2,3)41-29(38)35-15-20-13-34(14-21(20)16-35)28-32-25(19-7-9-22-18(12-19)8-10-24(37)40-22)26-27(33-28)36(17-31-26)23-6-4-5-11-39-23/h7-10,12-13,17,21,23H,4-6,11,14-16H2,1-3H3
• InChIKey: LHJMMOUNSRVXAP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 89288007) is tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(c3nc(-c4ccc5oc(=O)ccc5c4)c4ncn(C5CCCCO5)c4n3)CC2C1.

What is the InChIKey of tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?

The InChIKey is LHJMMOUNSRVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-30(2,3)41-29(38)35-15-20-13-34(14-21(20)16-35)28-32-25(19-7-9-22-18(12-19)8-10-24(37)40-22)26-27(33-28)36(17-31-26)23-6-4-5-11-39-23/h7-10,12-13,17,21,23H,4-6,11,14-16H2,1-3H3.

What are the key properties of tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?

tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 89288007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).