N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide

C40H38N8O7 — CID 162679258

About N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide

N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide (PubChem CID 162679258) has the molecular formula C40H38N8O7 and a molecular weight of 742.79 g/mol. Its IUPAC name is N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
• PubChem CID: 162679258
• Molecular Formula: C40H38N8O7
• Molecular Weight: 742.79 g/mol
• Exact Mass: 742.29
• IUPAC Name: N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C40H38N8O7/c49-33-14-13-32(36(51)44-33)48-38(53)30-7-4-8-31(34(30)39(48)54)46-19-21-47(22-20-46)37(52)25-15-17-45(18-16-25)28-11-9-27(10-12-28)43-35(50)26-23-41-40(42-24-26)55-29-5-2-1-3-6-29/h1-12,23-25,32H,13-22H2,(H,43,50)(H,44,49,51)
• InChIKey: KQNXUQJGOJWQGL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 174.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.79
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?

The IUPAC name of N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide (CID 162679258) is N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide is O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?

The InChIKey is KQNXUQJGOJWQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O7/c49-33-14-13-32(36(51)44-33)48-38(53)30-7-4-8-31(34(30)39(48)54)46-19-21-47(22-20-46)37(52)25-15-17-45(18-16-25)28-11-9-27(10-12-28)43-35(50)26-23-41-40(42-24-26)55-29-5-2-1-3-6-29/h1-12,23-25,32H,13-22H2,(H,43,50)(H,44,49,51).

What are the key properties of N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?

N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide has a molecular weight of 742.79 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 162679258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).