5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

C26H32N6O5 — CID 166484622

About 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid

5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid (PubChem CID 166484622) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
• PubChem CID: 166484622
• Molecular Formula: C26H32N6O5
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.24
• IUPAC Name: 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COc2nccc(C(C)(C)O)n2)ccc1OC1CC2CCC(C(=O)O)C2C1
• InChI: InChI=1S/C26H32N6O5/c1-14-21(37-16-11-15-5-6-17(24(33)34)18(15)12-16)8-7-19(28-14)23-20(32(4)31-30-23)13-36-25-27-10-9-22(29-25)26(2,3)35/h7-10,15-18,35H,5-6,11-13H2,1-4H3,(H,33,34)
• InChIKey: JKGPLDRQUJTBNC-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 145.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?

The IUPAC name of 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid (CID 166484622) is 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid.

What is the SMILES notation for 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?

The canonical SMILES for 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2nccc(C(C)(C)O)n2)ccc1OC1CC2CCC(C(=O)O)C2C1.

What is the InChIKey of 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?

The InChIKey is JKGPLDRQUJTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-14-21(37-16-11-15-5-6-17(24(33)34)18(15)12-16)8-7-19(28-14)23-20(32(4)31-30-23)13-36-25-27-10-9-22(29-25)26(2,3)35/h7-10,15-18,35H,5-6,11-13H2,1-4H3,(H,33,34).

What are the key properties of 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid?

5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid has a molecular weight of 508.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[5-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid is sourced from PubChem (CID 166484622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).