N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide

C49H58N6O8 — CID 175856379

About N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide

N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide (PubChem CID 175856379) has the molecular formula C49H58N6O8 and a molecular weight of 859.04 g/mol. Its IUPAC name is N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide
• PubChem CID: 175856379
• Molecular Formula: C49H58N6O8
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.43
• IUPAC Name: N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide
• SMILES: Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(OCCN(C)C5CC(Oc6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)C2(C)C)cc(C)c1C#N
• InChI: InChI=1S/C49H58N6O8/c1-28-22-35(23-29(2)39(28)27-50)63-47-48(3,4)46(49(47,5)6)52-42(57)30-8-10-31(11-9-30)54-18-16-33(17-19-54)61-21-20-53(7)32-24-36(25-32)62-34-12-13-37-38(26-34)45(60)55(44(37)59)40-14-15-41(56)51-43(40)58/h8-13,22-23,26,32-33,36,40,46-47H,14-21,24-25H2,1-7H3,(H,52,57)(H,51,56,58)/t32?,36?,40-,46?,47?/m1/s1
• InChIKey: MKKAOOLAFKMPMN-MMPGVQDNSA-N
• XLogP: 5.72
• TPSA: 170.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide?

The IUPAC name of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide (CID 175856379) is N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide?

The canonical SMILES for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide is Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(OCCN(C)C5CC(Oc6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)C2(C)C)cc(C)c1C#N.

What is the InChIKey of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide?

The InChIKey is MKKAOOLAFKMPMN-MMPGVQDNSA-N. The full InChI is InChI=1S/C49H58N6O8/c1-28-22-35(23-29(2)39(28)27-50)63-47-48(3,4)46(49(47,5)6)52-42(57)30-8-10-31(11-9-30)54-18-16-33(17-19-54)61-21-20-53(7)32-24-36(25-32)62-34-12-13-37-38(26-34)45(60)55(44(37)59)40-14-15-41(56)51-43(40)58/h8-13,22-23,26,32-33,36,40,46-47H,14-21,24-25H2,1-7H3,(H,52,57)(H,51,56,58)/t32?,36?,40-,46?,47?/m1/s1.

What are the key properties of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide?

N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide has a molecular weight of 859.04 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-methylamino]ethoxy]piperidin-1-yl]benzamide is sourced from PubChem (CID 175856379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).