2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile

C46H57ClN8O5 — CID 155219439

About 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile

2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile (PubChem CID 155219439) has the molecular formula C46H57ClN8O5 and a molecular weight of 837.47 g/mol. Its IUPAC name is 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile
• PubChem CID: 155219439
• Molecular Formula: C46H57ClN8O5
• Molecular Weight: 837.47 g/mol
• Exact Mass: 836.41
• IUPAC Name: 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile
• SMILES: CN(Cc1cc(N2CCC(CN3CCCN(c4ccc(C=O)c(CN(C)C5CCC(=O)NC5=O)c4)CC3)CC2)ncc1C=O)C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1
• InChI: InChI=1S/C46H57ClN8O5/c1-51(38-7-10-40(11-8-38)60-41-9-5-33(25-48)42(47)24-41)28-36-23-44(49-26-37(36)31-57)55-18-14-32(15-19-55)27-53-16-3-17-54(21-20-53)39-6-4-34(30-56)35(22-39)29-52(2)43-12-13-45(58)50-46(43)59/h4-6,9,22-24,26,30-32,38,40,43H,3,7-8,10-21,27-29H2,1-2H3,(H,50,58,59)
• InChIKey: NUMRRTBCWUIJMF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 142.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.47
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile (CID 155219439) is 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile is CN(Cc1cc(N2CCC(CN3CCCN(c4ccc(C=O)c(CN(C)C5CCC(=O)NC5=O)c4)CC3)CC2)ncc1C=O)C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1.

What is the InChIKey of 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile?

The InChIKey is NUMRRTBCWUIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57ClN8O5/c1-51(38-7-10-40(11-8-38)60-41-9-5-33(25-48)42(47)24-41)28-36-23-44(49-26-37(36)31-57)55-18-14-32(15-19-55)27-53-16-3-17-54(21-20-53)39-6-4-34(30-56)35(22-39)29-52(2)43-12-13-45(58)50-46(43)59/h4-6,9,22-24,26,30-32,38,40,43H,3,7-8,10-21,27-29H2,1-2H3,(H,50,58,59).

What are the key properties of 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile?

2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile has a molecular weight of 837.47 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 155219439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).