3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H37N7O5 — CID 156882605

About 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156882605) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156882605
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.29
• IUPAC Name: 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(CCCOCCCNCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)ccc1N
• InChI: InChI=1S/C32H37N7O5/c1-43-29-19-23(10-11-26(29)33)27-21-38(37-36-27)16-6-18-44-17-5-15-34-14-3-2-7-22-8-4-9-24-25(22)20-39(32(24)42)28-12-13-30(40)35-31(28)41/h4,8-11,19,21,28,34H,3,5-6,12-18,20,33H2,1H3,(H,35,40,41)
• InChIKey: CZKJTZCNPSRJQQ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156882605) is 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(CCCOCCCNCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)ccc1N.

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

The InChIKey is CZKJTZCNPSRJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-43-29-19-23(10-11-26(29)33)27-21-38(37-36-27)16-6-18-44-17-5-15-34-14-3-2-7-22-8-4-9-24-25(22)20-39(32(24)42)28-12-13-30(40)35-31(28)41/h4,8-11,19,21,28,34H,3,5-6,12-18,20,33H2,1H3,(H,35,40,41).

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

3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 599.69 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[3-[3-[4-(4-amino-3-methoxyphenyl)triazol-1-yl]propoxy]propylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156882605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).