4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide

C36H41N7O7 — CID 162749916

About 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide

4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide (PubChem CID 162749916) has the molecular formula C36H41N7O7 and a molecular weight of 683.77 g/mol. Its IUPAC name is 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide
• PubChem CID: 162749916
• Molecular Formula: C36H41N7O7
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.31
• IUPAC Name: 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide
• SMILES: O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C36H41N7O7/c44-30(10-5-19-50-24-13-11-22(12-14-24)20-32(46)39-29-21-27(41-42-29)23-6-3-7-23)38-18-2-1-17-37-26-9-4-8-25-33(26)36(49)43(35(25)48)28-15-16-31(45)40-34(28)47/h4,8-9,11-14,21,23,28,37H,1-3,5-7,10,15-20H2,(H,38,44)(H,40,45,47)(H2,39,41,42,46)
• InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 191.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide?

The IUPAC name of 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide (CID 162749916) is 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide.

What is the SMILES notation for 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide?

The canonical SMILES for 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide is O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide?

The InChIKey is BEYPVZLSMWIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O7/c44-30(10-5-19-50-24-13-11-22(12-14-24)20-32(46)39-29-21-27(41-42-29)23-6-3-7-23)38-18-2-1-17-37-26-9-4-8-25-33(26)36(49)43(35(25)48)28-15-16-31(45)40-34(28)47/h4,8-9,11-14,21,23,28,37H,1-3,5-7,10,15-20H2,(H,38,44)(H,40,45,47)(H2,39,41,42,46).

What are the key properties of 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide?

4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide has a molecular weight of 683.77 g/mol, XLogP of 3.43, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]butanamide is sourced from PubChem (CID 162749916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).