N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

C42H43ClN6O6 — CID 166846876

About N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide

N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 166846876) has the molecular formula C42H43ClN6O6 and a molecular weight of 763.30 g/mol. Its IUPAC name is N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 166846876
• Molecular Formula: C42H43ClN6O6
• Molecular Weight: 763.30 g/mol
• Exact Mass: 762.29
• IUPAC Name: N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
• SMILES: N#CC1=CCC=C(OC2CCC(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)C=C1Cl
• InChI: InChI=1S/C42H43ClN6O6/c43-36-20-33(3-1-2-27(36)21-44)55-32-10-6-30(7-11-32)45-39(51)26-4-8-31(9-5-26)48-16-14-25(15-17-48)22-47-23-28-18-34-35(19-29(28)24-47)42(54)49(41(34)53)37-12-13-38(50)46-40(37)52/h2-5,8-9,18-20,25,30,32,37H,1,6-7,10-17,22-24H2,(H,45,51)(H,46,50,52)
• InChIKey: VSFQRDDESHDBHS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.30
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide (CID 166846876) is N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is N#CC1=CCC=C(OC2CCC(NC(=O)c3ccc(N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)C=C1Cl.

What is the InChIKey of N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is VSFQRDDESHDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClN6O6/c43-36-20-33(3-1-2-27(36)21-44)55-32-10-6-30(7-11-32)45-39(51)26-4-8-31(9-5-26)48-16-14-25(15-17-48)22-47-23-28-18-34-35(19-29(28)24-47)42(54)49(41(34)53)37-12-13-38(50)46-40(37)52/h2-5,8-9,18-20,25,30,32,37H,1,6-7,10-17,22-24H2,(H,45,51)(H,46,50,52).

What are the key properties of N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide?

N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 763.30 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-chloro-5-cyanocyclohepta-1,4,6-trien-1-yl)oxycyclohexyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 166846876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).