tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate

C27H37N7O3 — CID 170358146

About tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate

tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 170358146) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
• PubChem CID: 170358146
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3cccc4c3CCN4)nc(O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C27H37N7O3/c1-17(2)21-15-30-34-23(21)31-25(36-19-9-7-13-33(16-19)26(35)37-27(3,4)5)32-24(34)29-14-18-8-6-10-22-20(18)11-12-28-22/h6,8,10,15,17,19,28H,7,9,11-14,16H2,1-5H3,(H,29,31,32)/t19-/m1/s1
• InChIKey: MRWCASKMKUTOOA-LJQANCHMSA-N
• XLogP: 4.61
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate (CID 170358146) is tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc4c3CCN4)nc(O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The InChIKey is MRWCASKMKUTOOA-LJQANCHMSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-17(2)21-15-30-34-23(21)31-25(36-19-9-7-13-33(16-19)26(35)37-27(3,4)5)32-24(34)29-14-18-8-6-10-22-20(18)11-12-28-22/h6,8,10,15,17,19,28H,7,9,11-14,16H2,1-5H3,(H,29,31,32)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-(2,3-dihydro-1H-indol-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 170358146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).