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

C33H41N7O4 — CID 77465759

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

tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 77465759) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 77465759
• Molecular Formula: C33H41N7O4
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.32
• IUPAC Name: tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc2c1cnn2C(C)C
• InChI: InChI=1S/C33H41N7O4/c1-20(2)40-29-27(19-35-40)25(30(41)34-18-26-21(3)16-22(4)36-31(26)42)17-28(37-29)23-8-10-24(11-9-23)38-12-14-39(15-13-38)32(43)44-33(5,6)7/h8-11,16-17,19-20,26H,12-15,18H2,1-7H3,(H,34,41)
• InChIKey: ZRDFWPIESZOQOM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 122.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate (CID 77465759) is tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc2c1cnn2C(C)C.

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

The InChIKey is ZRDFWPIESZOQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-20(2)40-29-27(19-35-40)25(30(41)34-18-26-21(3)16-22(4)36-31(26)42)17-28(37-29)23-8-10-24(11-9-23)38-12-14-39(15-13-38)32(43)44-33(5,6)7/h8-11,16-17,19-20,26H,12-15,18H2,1-7H3,(H,34,41).

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

tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 77465759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).