3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H33ClN4O4 — CID 168961871

About 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168961871) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168961871
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCc1ccccc1C1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CN(Cc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C32H33ClN4O4/c33-24-7-5-20(6-8-24)16-36-17-22(27-4-2-1-3-21(27)15-34)14-26(19-36)41-25-9-10-28-23(13-25)18-37(32(28)40)29-11-12-30(38)35-31(29)39/h1-10,13,22,26,29H,11-12,14-19,34H2,(H,35,38,39)/t22?,26-,29?/m0/s1
• InChIKey: NJJYSAJZGNIOQG-GDWJQBMWSA-N
• XLogP: 4.00
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	4.00
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)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168961871) is 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-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)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCc1ccccc1C1C[C@H](Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CN(Cc2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NJJYSAJZGNIOQG-GDWJQBMWSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c33-24-7-5-20(6-8-24)16-36-17-22(27-4-2-1-3-21(27)15-34)14-26(19-36)41-25-9-10-28-23(13-25)18-37(32(28)40)29-11-12-30(38)35-31(29)39/h1-10,13,22,26,29H,11-12,14-19,34H2,(H,35,38,39)/t22?,26-,29?/m0/s1.

What are the key properties of 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-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 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-5-[2-(aminomethyl)phenyl]-1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168961871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).