N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide

C42H47ClN8O7 — CID 175104609

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 175104609) has the molecular formula C42H47ClN8O7 and a molecular weight of 811.34 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 175104609
• Molecular Formula: C42H47ClN8O7
• Molecular Weight: 811.34 g/mol
• Exact Mass: 810.33
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: C[C@@H]1CN(c2ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn2)C[C@@H](C)N1CCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H47ClN8O7/c1-23-21-49(40-45-19-26(20-46-40)34(53)48-38-41(3,4)39(42(38,5)6)58-28-9-8-25(18-44)31(43)17-28)22-24(2)50(23)14-7-15-57-27-10-11-29-30(16-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,16-17,19-20,23-24,32,38-39H,7,12-15,21-22H2,1-6H3,(H,48,53)(H,47,52,54)/t23-,24-,32?,38?,39?/m1/s1
• InChIKey: HZWUMSYUWMHYMU-NGJGWUFGSA-N
• XLogP: 4.38
• TPSA: 187.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.34
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 175104609) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide is C[C@@H]1CN(c2ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn2)C[C@@H](C)N1CCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is HZWUMSYUWMHYMU-NGJGWUFGSA-N. The full InChI is InChI=1S/C42H47ClN8O7/c1-23-21-49(40-45-19-26(20-46-40)34(53)48-38-41(3,4)39(42(38,5)6)58-28-9-8-25(18-44)31(43)17-28)22-24(2)50(23)14-7-15-57-27-10-11-29-30(16-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,16-17,19-20,23-24,32,38-39H,7,12-15,21-22H2,1-6H3,(H,48,53)(H,47,52,54)/t23-,24-,32?,38?,39?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 811.34 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3R,5R)-4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 175104609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).