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

C28H33N7O6 — CID 71118620

IUPACtert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCOc1ccc(-c2nc(N3C=C4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3C2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H33N7O6/c1-28(2,3)41-27(36)33-14-18-12-32(13-19(18)15-33)26-30-23(17-8-9-21(39-4)20(11-17)35(37)38)24-25(31-26)34(16-29-24)22-7-5-6-10-40-22/h8-9,11-12,16,19,22H,5-7,10,13-15H2,1-4H3
InChIKeyQOLWZVVRDVDMKM-UHFFFAOYSA-N
MW563.62 g/mol
LogP4.68
Rot. Bonds5

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

tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 71118620) has the molecular formula C28H33N7O6 and a molecular weight of 563.62 g/mol. Its IUPAC name is tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID71118620
Molecular FormulaC28H33N7O6
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Nametert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCOc1ccc(-c2nc(N3C=C4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3C2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H33N7O6/c1-28(2,3)41-27(36)33-14-18-12-32(13-19(18)15-33)26-30-23(17-8-9-21(39-4)20(11-17)35(37)38)24-25(31-26)34(16-29-24)22-7-5-6-10-40-22/h8-9,11-12,16,19,22H,5-7,10,13-15H2,1-4H3
InChIKeyQOLWZVVRDVDMKM-UHFFFAOYSA-N
XLogP4.68
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 71118620) is tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is COc1ccc(-c2nc(N3C=C4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3C2CCCCO2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is QOLWZVVRDVDMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O6/c1-28(2,3)41-27(36)33-14-18-12-32(13-19(18)15-33)26-30-23(17-8-9-21(39-4)20(11-17)35(37)38)24-25(31-26)34(16-29-24)22-7-5-6-10-40-22/h8-9,11-12,16,19,22H,5-7,10,13-15H2,1-4H3.
What are the key properties of tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 563.62 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-(4-methoxy-3-nitrophenyl)-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 71118620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).