N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide

C40H43ClN6O6 — CID 162439018

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide (PubChem CID 162439018) has the molecular formula C40H43ClN6O6 and a molecular weight of 739.27 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide
• PubChem CID: 162439018
• Molecular Formula: C40H43ClN6O6
• Molecular Weight: 739.27 g/mol
• Exact Mass: 738.29
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(NCCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1Cl
• InChI: InChI=1S/C40H43ClN6O6/c41-34-23-31(14-8-26(34)24-42)53-30-15-11-28(12-16-30)45-37(49)25-6-9-27(10-7-25)43-20-4-2-1-3-5-21-44-29-13-17-32-33(22-29)40(52)47(39(32)51)35-18-19-36(48)46-38(35)50/h6-10,13-14,17,22-23,28,30,35,43-44H,1-5,11-12,15-16,18-21H2,(H,45,49)(H,46,48,50)
• InChIKey: KLUHWCISGKYNHH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 169.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.27
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide (CID 162439018) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(NCCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide?

The InChIKey is KLUHWCISGKYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN6O6/c41-34-23-31(14-8-26(34)24-42)53-30-15-11-28(12-16-30)45-37(49)25-6-9-27(10-7-25)43-20-4-2-1-3-5-21-44-29-13-17-32-33(22-29)40(52)47(39(32)51)35-18-19-36(48)46-38(35)50/h6-10,13-14,17,22-23,28,30,35,43-44H,1-5,11-12,15-16,18-21H2,(H,45,49)(H,46,48,50).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide has a molecular weight of 739.27 g/mol, XLogP of 6.21, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptylamino]benzamide is sourced from PubChem (CID 162439018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).