tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C25H31N7O4 — CID 164753872

About tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164753872) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 164753872
• Molecular Formula: C25H31N7O4
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.24
• IUPAC Name: tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3[nH]ncc3n2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31N7O4/c1-14-6-9-20(18-8-7-17-19(29-18)12-27-31-17)32(13-14)23(34)22(33)28-16-10-15(2)21(26-11-16)30-24(35)36-25(3,4)5/h7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,27,31)(H,28,33)(H,26,30,35)
• InChIKey: UAPKLLJBMYHHSX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164753872) is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc3[nH]ncc3n2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is UAPKLLJBMYHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-14-6-9-20(18-8-7-17-19(29-18)12-27-31-17)32(13-14)23(34)22(33)28-16-10-15(2)21(26-11-16)30-24(35)36-25(3,4)5/h7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,27,31)(H,28,33)(H,26,30,35).

What are the key properties of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164753872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).