2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile

C44H43ClN6O6 — CID 170198520

About 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile

2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile (PubChem CID 170198520) has the molecular formula C44H43ClN6O6 and a molecular weight of 787.32 g/mol. Its IUPAC name is 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile
• PubChem CID: 170198520
• Molecular Formula: C44H43ClN6O6
• Molecular Weight: 787.32 g/mol
• Exact Mass: 786.29
• IUPAC Name: 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile
• SMILES: CC1CCC(Oc2ccc(C#N)c(Cl)c2)N(C(=O)c2ccc(C#CC3CCN(CC4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)C1
• InChI: InChI=1S/C44H43ClN6O6/c1-27-5-16-39(57-33-13-12-32(22-46)35(45)21-33)50(23-27)42(54)31-10-8-28(9-11-31)6-7-29-17-19-48(20-18-29)24-30-25-49(26-30)36-4-2-3-34-40(36)44(56)51(43(34)55)37-14-15-38(52)47-41(37)53/h2-4,8-13,21,27,29-30,37,39H,5,14-20,23-26H2,1H3,(H,47,52,53)
• InChIKey: VIBQIBYEHFORJS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.32
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile (CID 170198520) is 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile is CC1CCC(Oc2ccc(C#N)c(Cl)c2)N(C(=O)c2ccc(C#CC3CCN(CC4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2)C1.

What is the InChIKey of 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile?

The InChIKey is VIBQIBYEHFORJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClN6O6/c1-27-5-16-39(57-33-13-12-32(22-46)35(45)21-33)50(23-27)42(54)31-10-8-28(9-11-31)6-7-29-17-19-48(20-18-29)24-30-25-49(26-30)36-4-2-3-34-40(36)44(56)51(43(34)55)37-14-15-38(52)47-41(37)53/h2-4,8-13,21,27,29-30,37,39H,5,14-20,23-26H2,1H3,(H,47,52,53).

What are the key properties of 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile?

2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile has a molecular weight of 787.32 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-[4-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]benzoyl]-5-methylpiperidin-2-yl]oxybenzonitrile is sourced from PubChem (CID 170198520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).