2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide

C34H27N7O5 — CID 176760657

About 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide

2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide (PubChem CID 176760657) has the molecular formula C34H27N7O5 and a molecular weight of 613.63 g/mol. Its IUPAC name is 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide
• PubChem CID: 176760657
• Molecular Formula: C34H27N7O5
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2cc(C#CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cn2)c(C#C)c1
• InChI: InChI=1S/C34H27N7O5/c1-5-22-14-23(35-4)8-11-27(22)37-33(46)34(2,3)40-19-20(16-36-40)6-7-21-17-39(18-21)24-9-10-25-26(15-24)32(45)41(31(25)44)28-12-13-29(42)38-30(28)43/h1,8-11,14-16,19,21,28H,12-13,17-18H2,2-3H3,(H,37,46)(H,38,42,43)
• InChIKey: CWMIGQXTAGSERA-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide?

The IUPAC name of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide (CID 176760657) is 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide.

What is the SMILES notation for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide?

The canonical SMILES for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(C)n2cc(C#CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cn2)c(C#C)c1.

What is the InChIKey of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide?

The InChIKey is CWMIGQXTAGSERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N7O5/c1-5-22-14-23(35-4)8-11-27(22)37-33(46)34(2,3)40-19-20(16-36-40)6-7-21-17-39(18-21)24-9-10-25-26(15-24)32(45)41(31(25)44)28-12-13-29(42)38-30(28)43/h1,8-11,14-16,19,21,28H,12-13,17-18H2,2-3H3,(H,37,46)(H,38,42,43).

What are the key properties of 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide?

2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide has a molecular weight of 613.63 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]ethynyl]pyrazol-1-yl]-N-(2-ethynyl-4-isocyanophenyl)-2-methylpropanamide is sourced from PubChem (CID 176760657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).