N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C50H49N9O8 — CID 166690471

About N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 166690471) has the molecular formula C50H49N9O8 and a molecular weight of 904.00 g/mol. Its IUPAC name is N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• PubChem CID: 166690471
• Molecular Formula: C50H49N9O8
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.37
• IUPAC Name: N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• SMILES: N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4ccc(OCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4)cc3)CC2)nc1
• InChI: InChI=1S/C50H49N9O8/c51-27-33-11-22-42(53-29-33)56-36-15-19-38(20-16-36)58(50(65)55-28-32-7-2-1-3-8-32)37-17-12-34(13-18-37)35-14-24-45(54-30-35)66-26-5-4-25-52-44(61)31-67-41-10-6-9-39-46(41)49(64)59(48(39)63)40-21-23-43(60)57-47(40)62/h1-3,6-14,17-18,22,24,29-30,36,38,40H,4-5,15-16,19-21,23,25-26,28,31H2,(H,52,61)(H,53,56)(H,55,65)(H,57,60,62)
• InChIKey: FSJNXZMMHXFFRL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 225.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The IUPAC name of N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 166690471) is N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

What is the SMILES notation for N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The canonical SMILES for N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4ccc(OCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4)cc3)CC2)nc1.

What is the InChIKey of N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The InChIKey is FSJNXZMMHXFFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N9O8/c51-27-33-11-22-42(53-29-33)56-36-15-19-38(20-16-36)58(50(65)55-28-32-7-2-1-3-8-32)37-17-12-34(13-18-37)35-14-24-45(54-30-35)66-26-5-4-25-52-44(61)31-67-41-10-6-9-39-46(41)49(64)59(48(39)63)40-21-23-43(60)57-47(40)62/h1-3,6-14,17-18,22,24,29-30,36,38,40H,4-5,15-16,19-21,23,25-26,28,31H2,(H,52,61)(H,53,56)(H,55,65)(H,57,60,62).

What are the key properties of N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 904.00 g/mol, XLogP of 5.91, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 166690471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).