3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H36N4O4 — CID 162769858

About 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162769858) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 162769858
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]C1(c2ccc(OC)cc2)CCN(CCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C31H36N4O4/c1-32-31(23-10-12-24(39-2)13-11-23)16-19-34(20-17-31)18-5-3-4-7-22-8-6-9-25-26(22)21-35(30(25)38)27-14-15-28(36)33-29(27)37/h6,8-13,27H,3-5,7,14-21H2,2H3,(H,33,36,37)
• InChIKey: AYBJQKXCGYDEGQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162769858) is 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]C1(c2ccc(OC)cc2)CCN(CCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AYBJQKXCGYDEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-32-31(23-10-12-24(39-2)13-11-23)16-19-34(20-17-31)18-5-3-4-7-22-8-6-9-25-26(22)21-35(30(25)38)27-14-15-28(36)33-29(27)37/h6,8-13,27H,3-5,7,14-21H2,2H3,(H,33,36,37).

What are the key properties of 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162769858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).