tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

C36H50N8O4 — CID 134505811

About tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 134505811) has the molecular formula C36H50N8O4 and a molecular weight of 658.85 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 134505811
• Molecular Formula: C36H50N8O4
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.40
• IUPAC Name: tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C36H50N8O4/c1-8-47-29-17-30(32-28(18-37)21-40-44(32)23-29)27-9-10-31(38-20-27)42-13-11-36(12-14-42,33(45)39-19-25(2)3)24-41-15-16-43(26(4)22-41)34(46)48-35(5,6)7/h9-10,17,20-21,23,25-26H,8,11-16,19,22,24H2,1-7H3,(H,39,45)/t26-/m1/s1
• InChIKey: ZJBLIAGVXNAPMI-AREMUKBSSA-N
• XLogP: 4.97
• TPSA: 128.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 134505811) is tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is ZJBLIAGVXNAPMI-AREMUKBSSA-N. The full InChI is InChI=1S/C36H50N8O4/c1-8-47-29-17-30(32-28(18-37)21-40-44(32)23-29)27-9-10-31(38-20-27)42-13-11-36(12-14-42,33(45)39-19-25(2)3)24-41-15-16-43(26(4)22-41)34(46)48-35(5,6)7/h9-10,17,20-21,23,25-26H,8,11-16,19,22,24H2,1-7H3,(H,39,45)/t26-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 658.85 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-methylpropylcarbamoyl)piperidin-4-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134505811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).