N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

C42H44ClN9O6 — CID 163452254

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 163452254) has the molecular formula C42H44ClN9O6 and a molecular weight of 806.32 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 163452254
• Molecular Formula: C42H44ClN9O6
• Molecular Weight: 806.32 g/mol
• Exact Mass: 805.31
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(N5CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6C5)CC4)nc3)CC2)cc1Cl
• InChI: InChI=1S/C42H44ClN9O6/c43-35-16-32(5-1-24(35)17-44)58-31-6-2-28(3-7-31)47-38(54)25-18-45-42(46-19-25)49-13-11-29(12-14-49)50-20-26-22-51(23-27(26)21-50)30-4-8-33-34(15-30)41(57)52(40(33)56)36-9-10-37(53)48-39(36)55/h1,4-5,8,15-16,18-19,26-29,31,36H,2-3,6-7,9-14,20-23H2,(H,47,54)(H,48,53,55)
• InChIKey: BHOHCJZWHQDLHZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 181.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.32
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 163452254) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(N5CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6C5)CC4)nc3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is BHOHCJZWHQDLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN9O6/c43-35-16-32(5-1-24(35)17-44)58-31-6-2-28(3-7-31)47-38(54)25-18-45-42(46-19-25)49-13-11-29(12-14-49)50-20-26-22-51(23-27(26)21-50)30-4-8-33-34(15-30)41(57)52(40(33)56)36-9-10-37(53)48-39(36)55/h1,4-5,8,15-16,18-19,26-29,31,36H,2-3,6-7,9-14,20-23H2,(H,47,54)(H,48,53,55).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 806.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 163452254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).