N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide

C39H40ClN7O6 — CID 162438987

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide (PubChem CID 162438987) has the molecular formula C39H40ClN7O6 and a molecular weight of 738.25 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide
• PubChem CID: 162438987
• Molecular Formula: C39H40ClN7O6
• Molecular Weight: 738.25 g/mol
• Exact Mass: 737.27
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1Cl
• InChI: InChI=1S/C39H40ClN7O6/c40-33-22-30(9-3-25(33)23-41)53-29-10-4-26(5-11-29)43-36(49)24-1-7-28(8-2-24)46-19-17-45(18-20-46)16-15-42-27-6-12-31-32(21-27)39(52)47(38(31)51)34-13-14-35(48)44-37(34)50/h1-3,6-9,12,21-22,26,29,34,42H,4-5,10-11,13-20H2,(H,43,49)(H,44,48,50)
• InChIKey: KUCKATJPXILIRH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 164.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.25
LogP ≤ 5	3.97
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 N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide (CID 162438987) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide?

The InChIKey is KUCKATJPXILIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN7O6/c40-33-22-30(9-3-25(33)23-41)53-29-10-4-26(5-11-29)43-36(49)24-1-7-28(8-2-24)46-19-17-45(18-20-46)16-15-42-27-6-12-31-32(21-27)39(52)47(38(31)51)34-13-14-35(48)44-37(34)50/h1-3,6-9,12,21-22,26,29,34,42H,4-5,10-11,13-20H2,(H,43,49)(H,44,48,50).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide has a molecular weight of 738.25 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162438987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).