3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine

C41H52N4O5 — CID 155229327

About 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine

3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine (PubChem CID 155229327) has the molecular formula C41H52N4O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine
• PubChem CID: 155229327
• Molecular Formula: C41H52N4O5
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.39
• IUPAC Name: 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(CCOCc5ccccc5)CC4)ccc3C2=O)C(=O)N1.c1ccc(COCCC2CCNCC2)cc1
• InChI: InChI=1S/C27H31N3O4.C14H21NO/c31-25-9-8-24(26(32)28-25)30-17-21-16-22(6-7-23(21)27(30)33)29-13-10-19(11-14-29)12-15-34-18-20-4-2-1-3-5-20;1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,16,19,24H,8-15,17-18H2,(H,28,31,32);1-5,13,15H,6-12H2
• InChIKey: BISVVXFUPFTCKN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine (CID 155229327) is 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine.

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

The canonical SMILES for 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine is O=C1CCC(N2Cc3cc(N4CCC(CCOCc5ccccc5)CC4)ccc3C2=O)C(=O)N1.c1ccc(COCCC2CCNCC2)cc1.

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

The InChIKey is BISVVXFUPFTCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.C14H21NO/c31-25-9-8-24(26(32)28-25)30-17-21-16-22(6-7-23(21)27(30)33)29-13-10-19(11-14-29)12-15-34-18-20-4-2-1-3-5-20;1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,16,19,24H,8-15,17-18H2,(H,28,31,32);1-5,13,15H,6-12H2.

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

3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine has a molecular weight of 680.89 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;4-(2-phenylmethoxyethyl)piperidine is sourced from PubChem (CID 155229327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).