tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C32H44N8O4 — CID 138403999

About tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 138403999) has the molecular formula C32H44N8O4 and a molecular weight of 604.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 138403999
• Molecular Formula: C32H44N8O4
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.35
• IUPAC Name: tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC1CC(C)C(CNC(=O)c2cc(-c3cccnc3N3CCN(C(=O)OC(C)(C)C)CC3)nc3c2cnn3C(C)C)C(=O)N1
• InChI: InChI=1S/C32H44N8O4/c1-19(2)40-28-25(18-35-40)23(29(41)34-17-24-20(3)15-21(4)36-30(24)42)16-26(37-28)22-9-8-10-33-27(22)38-11-13-39(14-12-38)31(43)44-32(5,6)7/h8-10,16,18-21,24H,11-15,17H2,1-7H3,(H,34,41)(H,36,42)
• InChIKey: ZETLUFDLFOICEE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 138403999) is tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is CC1CC(C)C(CNC(=O)c2cc(-c3cccnc3N3CCN(C(=O)OC(C)(C)C)CC3)nc3c2cnn3C(C)C)C(=O)N1.

What is the InChIKey of tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is ZETLUFDLFOICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O4/c1-19(2)40-28-25(18-35-40)23(29(41)34-17-24-20(3)15-21(4)36-30(24)42)16-26(37-28)22-9-8-10-33-27(22)38-11-13-39(14-12-38)31(43)44-32(5,6)7/h8-10,16,18-21,24H,11-15,17H2,1-7H3,(H,34,41)(H,36,42).

What are the key properties of tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 604.76 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 138403999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).