3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H36N4O4 — CID 168961918

About 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961918) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961918
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H](c1ccccc1)N1CCC(NCc2ccccc2)C(Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C33H36N4O4/c1-22(24-10-6-3-7-11-24)36-17-16-28(34-19-23-8-4-2-5-9-23)30(21-36)41-26-12-13-27-25(18-26)20-37(33(27)40)29-14-15-31(38)35-32(29)39/h2-13,18,22,28-30,34H,14-17,19-21H2,1H3,(H,35,38,39)/t22-,28?,29?,30?/m1/s1
• InChIKey: LMUSNQVVFZMGAD-KWAFOQKLSA-N
• XLogP: 3.82
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961918) is 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](c1ccccc1)N1CCC(NCc2ccccc2)C(Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LMUSNQVVFZMGAD-KWAFOQKLSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-22(24-10-6-3-7-11-24)36-17-16-28(34-19-23-8-4-2-5-9-23)30(21-36)41-26-12-13-27-25(18-26)20-37(33(27)40)29-14-15-31(38)35-32(29)39/h2-13,18,22,28-30,34H,14-17,19-21H2,1H3,(H,35,38,39)/t22-,28?,29?,30?/m1/s1.

What are the key properties of 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 552.68 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(benzylamino)-1-[(1R)-1-phenylethyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).