triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C21H18N8O5 — CID 146411217

About triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 146411217) has the molecular formula C21H18N8O5 and a molecular weight of 462.43 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

• Compound Name: triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• PubChem CID: 146411217
• Molecular Formula: C21H18N8O5
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.14
• IUPAC Name: triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
• SMILES: Cc1c(C(=O)C(=O)OC2(c3cn[nH]n3)CC2)c2n(c1C(=O)On1nnc3cccnc31)CCC2
• InChI: InChI=1S/C21H18N8O5/c1-11-15(17(30)20(32)33-21(6-7-21)14-10-23-26-25-14)13-5-3-9-28(13)16(11)19(31)34-29-18-12(24-27-29)4-2-8-22-18/h2,4,8,10H,3,5-7,9H2,1H3,(H,23,25,26)
• InChIKey: YTVOUCAVFKBNGZ-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 159.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The IUPAC name of triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 146411217) is triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The canonical SMILES for triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is Cc1c(C(=O)C(=O)OC2(c3cn[nH]n3)CC2)c2n(c1C(=O)On1nnc3cccnc31)CCC2.

What is the InChIKey of triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

The InChIKey is YTVOUCAVFKBNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O5/c1-11-15(17(30)20(32)33-21(6-7-21)14-10-23-26-25-14)13-5-3-9-28(13)16(11)19(31)34-29-18-12(24-27-29)4-2-8-22-18/h2,4,8,10H,3,5-7,9H2,1H3,(H,23,25,26).

What are the key properties of triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?

triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 462.43 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for triazolo[4,5-b]pyridin-3-yl 2-methyl-1-[2-oxo-2-[1-(2H-triazol-4-yl)cyclopropyl]oxyacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 146411217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).