tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate

C36H44N8O3 — CID 171084330

About tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate

tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate (PubChem CID 171084330) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate
• PubChem CID: 171084330
• Molecular Formula: C36H44N8O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35
• IUPAC Name: tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(CN2CCC3(CCC3)C2)cc2ccc(Cn3cc(-c4cc(N)cc5c4cnn5C4CCCCO4)nn3)cc21
• InChI: InChI=1S/C36H44N8O3/c1-35(2,3)47-34(45)43-27(21-41-13-12-36(23-41)10-6-11-36)16-25-9-8-24(15-31(25)43)20-42-22-30(39-40-42)28-17-26(37)18-32-29(28)19-38-44(32)33-7-4-5-14-46-33/h8-9,15-19,22,33H,4-7,10-14,20-21,23,37H2,1-3H3
• InChIKey: IRAULEBTXFOZJS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate (CID 171084330) is tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(CN2CCC3(CCC3)C2)cc2ccc(Cn3cc(-c4cc(N)cc5c4cnn5C4CCCCO4)nn3)cc21.

What is the InChIKey of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate?

The InChIKey is IRAULEBTXFOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-35(2,3)47-34(45)43-27(21-41-13-12-36(23-41)10-6-11-36)16-25-9-8-24(15-31(25)43)20-42-22-30(39-40-42)28-17-26(37)18-32-29(28)19-38-44(32)33-7-4-5-14-46-33/h8-9,15-19,22,33H,4-7,10-14,20-21,23,37H2,1-3H3.

What are the key properties of tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate?

tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 171084330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).