2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

C44H48ClN9O6 — CID 140860696

About 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide

2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (PubChem CID 140860696) has the molecular formula C44H48ClN9O6 and a molecular weight of 834.38 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 140860696
• Molecular Formula: C44H48ClN9O6
• Molecular Weight: 834.38 g/mol
• Exact Mass: 833.34
• IUPAC Name: 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CC[C@H](N2C(=O)c3ccc(N4CCN(C[C@H]5C[C@H]6C[C@@H]5CN6c5ncc(C(N)=O)cn5)CC4)cc3C2=O)C1=O
• InChI: InChI=1S/C44H48ClN9O6/c1-43(2)40(44(3,4)41(43)60-30-7-5-24(19-46)33(45)18-30)54-35(55)10-9-34(39(54)59)53-37(57)31-8-6-28(17-32(31)38(53)58)51-13-11-50(12-14-51)22-25-15-29-16-26(25)23-52(29)42-48-20-27(21-49-42)36(47)56/h5-8,17-18,20-21,25-26,29,34,40-41H,9-16,22-23H2,1-4H3,(H2,47,56)/t25-,26-,29+,34+,40?,41?/m1/s1
• InChIKey: JGMADWASKKHGEU-LEEVTVADSA-N
• XLogP: 4.13
• TPSA: 186.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.38
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide (CID 140860696) is 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CC[C@H](N2C(=O)c3ccc(N4CCN(C[C@H]5C[C@H]6C[C@@H]5CN6c5ncc(C(N)=O)cn5)CC4)cc3C2=O)C1=O.

What is the InChIKey of 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?

The InChIKey is JGMADWASKKHGEU-LEEVTVADSA-N. The full InChI is InChI=1S/C44H48ClN9O6/c1-43(2)40(44(3,4)41(43)60-30-7-5-24(19-46)33(45)18-30)54-35(55)10-9-34(39(54)59)53-37(57)31-8-6-28(17-32(31)38(53)58)51-13-11-50(12-14-51)22-25-15-29-16-26(25)23-52(29)42-48-20-27(21-49-42)36(47)56/h5-8,17-18,20-21,25-26,29,34,40-41H,9-16,22-23H2,1-4H3,(H2,47,56)/t25-,26-,29+,34+,40?,41?/m1/s1.

What are the key properties of 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide?

2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 834.38 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5S)-5-[[4-[2-[(3S)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 140860696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).