3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H32N6O4 — CID 175995340

About 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175995340) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175995340
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc(Cn2cnnc2C2CCC(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C29H32N6O4/c1-39-21-11-5-18(6-12-21)15-34-17-30-33-27(34)19-7-9-20(10-8-19)31-24-4-2-3-22-23(24)16-35(29(22)38)25-13-14-26(36)32-28(25)37/h2-6,11-12,17,19-20,25,31H,7-10,13-16H2,1H3,(H,32,36,37)
• InChIKey: YXHNTUSXSIIDAV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175995340) is 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(Cn2cnnc2C2CCC(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YXHNTUSXSIIDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-39-21-11-5-18(6-12-21)15-34-17-30-33-27(34)19-7-9-20(10-8-19)31-24-4-2-3-22-23(24)16-35(29(22)38)25-13-14-26(36)32-28(25)37/h2-6,11-12,17,19-20,25,31H,7-10,13-16H2,1H3,(H,32,36,37).

What are the key properties of 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.61 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175995340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).