3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H40N8O5 — CID 171069969

About 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171069969) has the molecular formula C37H40N8O5 and a molecular weight of 676.78 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171069969
• Molecular Formula: C37H40N8O5
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.31
• IUPAC Name: 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCN5CCN(c6ccc(-n7cnc8ccc(O)cc8c7=O)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C37H40N8O5/c46-29-6-8-32-31(22-29)37(50)45(24-38-32)27-3-1-26(2-4-27)42-17-13-40(14-18-42)11-12-41-15-19-43(20-16-41)28-5-7-30-25(21-28)23-44(36(30)49)33-9-10-34(47)39-35(33)48/h1-8,21-22,24,33,46H,9-20,23H2,(H,39,47,48)
• InChIKey: MPFAGQNAMYZTPP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 134.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	1.80
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 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171069969) is 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCN5CCN(c6ccc(-n7cnc8ccc(O)cc8c7=O)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MPFAGQNAMYZTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O5/c46-29-6-8-32-31(22-29)37(50)45(24-38-32)27-3-1-26(2-4-27)42-17-13-40(14-18-42)11-12-41-15-19-43(20-16-41)28-5-7-30-25(21-28)23-44(36(30)49)33-9-10-34(47)39-35(33)48/h1-8,21-22,24,33,46H,9-20,23H2,(H,39,47,48).

What are the key properties of 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 676.78 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[4-(6-hydroxy-4-oxoquinazolin-3-yl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171069969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).