3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea

C45H40N8O6 — CID 166690467

About 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea (PubChem CID 166690467) has the molecular formula C45H40N8O6 and a molecular weight of 788.87 g/mol. Its IUPAC name is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea
• PubChem CID: 166690467
• Molecular Formula: C45H40N8O6
• Molecular Weight: 788.87 g/mol
• Exact Mass: 788.31
• IUPAC Name: 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea
• SMILES: N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4ccc(COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4)cc3)CC2)nc1
• InChI: InChI=1S/C45H40N8O6/c46-23-29-9-21-39(48-25-29)50-32-14-18-35(19-15-32)52(45(58)49-24-28-5-2-1-3-6-28)34-16-11-30(12-17-34)31-10-13-33(47-26-31)27-59-38-8-4-7-36-41(38)44(57)53(43(36)56)37-20-22-40(54)51-42(37)55/h1-13,16-17,21,25-26,32,35,37H,14-15,18-20,22,24,27H2,(H,48,50)(H,49,58)(H,51,54,55)
• InChIKey: FPEGQYBLRWCSPG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 186.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.87
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea?

The IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea (CID 166690467) is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea.

What is the SMILES notation for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea?

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

What is the InChIKey of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea?

The InChIKey is FPEGQYBLRWCSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N8O6/c46-23-29-9-21-39(48-25-29)50-32-14-18-35(19-15-32)52(45(58)49-24-28-5-2-1-3-6-28)34-16-11-30(12-17-34)31-10-13-33(47-26-31)27-59-38-8-4-7-36-41(38)44(57)53(43(36)56)37-20-22-40(54)51-42(37)55/h1-13,16-17,21,25-26,32,35,37H,14-15,18-20,22,24,27H2,(H,48,50)(H,49,58)(H,51,54,55).

What are the key properties of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea?

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea has a molecular weight of 788.87 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 166690467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).