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

C32H33ClN4O4 — CID 168961873

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

3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961873) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961873
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5Cl)CC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H33ClN4O4/c33-26-9-5-4-8-22(26)18-36-15-14-27(34-17-21-6-2-1-3-7-21)29(20-36)41-24-10-11-25-23(16-24)19-37(32(25)40)28-12-13-30(38)35-31(28)39/h1-11,16,27-29,34H,12-15,17-20H2,(H,35,38,39)/t27-,28?,29-/m0/s1
• InChIKey: RYIIPWAOYPFWTH-QBGWAWDMSA-N
• XLogP: 3.91
• 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	573.09
LogP ≤ 5	3.91
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-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961873) is 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CN(Cc5ccccc5Cl)CC[C@@H]4NCc4ccccc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is RYIIPWAOYPFWTH-QBGWAWDMSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c33-26-9-5-4-8-22(26)18-36-15-14-27(34-17-21-6-2-1-3-7-21)29(20-36)41-24-10-11-25-23(16-24)19-37(32(25)40)28-12-13-30(38)35-31(28)39/h1-11,16,27-29,34H,12-15,17-20H2,(H,35,38,39)/t27-,28?,29-/m0/s1.

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

3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 573.09 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S,4S)-4-(benzylamino)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).