tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate

C33H39ClN6O3 — CID 68764798

About tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate (PubChem CID 68764798) has the molecular formula C33H39ClN6O3 and a molecular weight of 603.17 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate
• PubChem CID: 68764798
• Molecular Formula: C33H39ClN6O3
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.28
• IUPAC Name: tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate
• SMILES: CC(C)N(CC(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H39ClN6O3/c1-22(2)40(32(42)43-33(3,4)5)21-28(24-11-13-25(34)14-12-24)31(41)39-17-15-38(16-18-39)29-26(23-9-7-6-8-10-23)19-35-30-27(29)20-36-37-30/h6-14,19-20,22,28H,15-18,21H2,1-5H3,(H,35,36,37)
• InChIKey: ICBBQEXEGQZSLK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate (CID 68764798) is tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate is CC(C)N(CC(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ncc23)CC1)c1ccc(Cl)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate?

The InChIKey is ICBBQEXEGQZSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O3/c1-22(2)40(32(42)43-33(3,4)5)21-28(24-11-13-25(34)14-12-24)31(41)39-17-15-38(16-18-39)29-26(23-9-7-6-8-10-23)19-35-30-27(29)20-36-37-30/h6-14,19-20,22,28H,15-18,21H2,1-5H3,(H,35,36,37).

What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate?

tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate has a molecular weight of 603.17 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 68764798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).