1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide

C50H58N12O7 — CID 159632598

About 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide

1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide (PubChem CID 159632598) has the molecular formula C50H58N12O7 and a molecular weight of 939.09 g/mol. Its IUPAC name is 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide
• PubChem CID: 159632598
• Molecular Formula: C50H58N12O7
• Molecular Weight: 939.09 g/mol
• Exact Mass: 938.46
• IUPAC Name: 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide
• SMILES: CC(C)(O)Cn1nc(C(=O)NC2CC3(C2)CC(c2n[nH]c(=O)n4cccc24)C3)c2ccccc21.CC(C)(O)Cn1nc(C(=O)O)c2ccccc21.NC1CC2(C1)CC(c1n[nH]c(=O)n3cccc13)C2
• InChI: InChI=1S/C25H28N6O3.C13H16N4O.C12H14N2O3/c1-24(2,34)14-31-18-7-4-3-6-17(18)21(29-31)22(32)26-16-12-25(13-16)10-15(11-25)20-19-8-5-9-30(19)23(33)28-27-20;14-9-6-13(7-9)4-8(5-13)11-10-2-1-3-17(10)12(18)16-15-11;1-12(2,17)7-14-9-6-4-3-5-8(9)10(13-14)11(15)16/h3-9,15-16,34H,10-14H2,1-2H3,(H,26,32)(H,28,33);1-3,8-9H,4-7,14H2,(H,16,18);3-6,17H,7H2,1-2H3,(H,15,16)
• InChIKey: MPHXFZBFJTYNII-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 268.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.09
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide?

The IUPAC name of 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide (CID 159632598) is 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide.

What is the SMILES notation for 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide?

The canonical SMILES for 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide is CC(C)(O)Cn1nc(C(=O)NC2CC3(C2)CC(c2n[nH]c(=O)n4cccc24)C3)c2ccccc21.CC(C)(O)Cn1nc(C(=O)O)c2ccccc21.NC1CC2(C1)CC(c1n[nH]c(=O)n3cccc13)C2.

What is the InChIKey of 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide?

The InChIKey is MPHXFZBFJTYNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3.C13H16N4O.C12H14N2O3/c1-24(2,34)14-31-18-7-4-3-6-17(18)21(29-31)22(32)26-16-12-25(13-16)10-15(11-25)20-19-8-5-9-30(19)23(33)28-27-20;14-9-6-13(7-9)4-8(5-13)11-10-2-1-3-17(10)12(18)16-15-11;1-12(2,17)7-14-9-6-4-3-5-8(9)10(13-14)11(15)16/h3-9,15-16,34H,10-14H2,1-2H3,(H,26,32)(H,28,33);1-3,8-9H,4-7,14H2,(H,16,18);3-6,17H,7H2,1-2H3,(H,15,16).

What are the key properties of 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide?

1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide has a molecular weight of 939.09 g/mol, XLogP of 5.11, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminospiro[3.3]heptan-6-yl)-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one;1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid;1-(2-hydroxy-2-methylpropyl)-N-[6-(4-oxo-3H-pyrrolo[1,2-d][1,2,4]triazin-1-yl)spiro[3.3]heptan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 159632598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).