2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C45H47N5O6 — CID 155172491

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 155172491) has the molecular formula C45H47N5O6 and a molecular weight of 753.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 155172491
• Molecular Formula: C45H47N5O6
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(C7c8ccc(O)cc8OCC7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H47N5O6/c51-34-11-13-36-40(27-34)56-28-38(30-4-2-1-3-5-30)42(36)31-6-8-32(9-7-31)48-20-17-29(18-21-48)16-19-47-22-24-49(25-23-47)33-10-12-35-37(26-33)45(55)50(44(35)54)39-14-15-41(52)46-43(39)53/h1-13,26-27,29,38-39,42,51H,14-25,28H2,(H,46,52,53)
• InChIKey: KBLZHKYBEZDNQH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 155172491) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(C7c8ccc(O)cc8OCC7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is KBLZHKYBEZDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O6/c51-34-11-13-36-40(27-34)56-28-38(30-4-2-1-3-5-30)42(36)31-6-8-32(9-7-31)48-20-17-29(18-21-48)16-19-47-22-24-49(25-23-47)33-10-12-35-37(26-33)45(55)50(44(35)54)39-14-15-41(52)46-43(39)53/h1-13,26-27,29,38-39,42,51H,14-25,28H2,(H,46,52,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 753.90 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 155172491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).