N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide

C48H60N6O6 — CID 170393403

About N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide

N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 170393403) has the molecular formula C48H60N6O6 and a molecular weight of 817.04 g/mol. Its IUPAC name is N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 170393403
• Molecular Formula: C48H60N6O6
• Molecular Weight: 817.04 g/mol
• Exact Mass: 816.46
• IUPAC Name: N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CCc1cc(OC2C(C)(C)C(NC(=O)C34CCC(C(=O)N5CCC(CN6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8)CC5)(CC3)CC4)C2(C)C)ccc1C#N
• InChI: InChI=1S/C48H60N6O6/c1-6-30-22-35(8-7-31(30)24-49)60-42-45(2,3)41(46(42,4)5)51-43(58)47-13-16-48(17-14-47,18-15-47)44(59)53-19-11-29(12-20-53)25-52-26-32-21-34-28-54(37-9-10-38(55)50-39(37)56)40(57)36(34)23-33(32)27-52/h7-8,21-23,29,37,41-42H,6,9-20,25-28H2,1-5H3,(H,51,58)(H,50,55,56)
• InChIKey: UUWPNOWLKRGGLB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.04
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide (CID 170393403) is N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide is CCc1cc(OC2C(C)(C)C(NC(=O)C34CCC(C(=O)N5CCC(CN6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8)CC5)(CC3)CC4)C2(C)C)ccc1C#N.

What is the InChIKey of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is UUWPNOWLKRGGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N6O6/c1-6-30-22-35(8-7-31(30)24-49)60-42-45(2,3)41(46(42,4)5)51-43(58)47-13-16-48(17-14-47,18-15-47)44(59)53-19-11-29(12-20-53)25-52-26-32-21-34-28-54(37-9-10-38(55)50-39(37)56)40(57)36(34)23-33(32)27-52/h7-8,21-23,29,37,41-42H,6,9-20,25-28H2,1-5H3,(H,51,58)(H,50,55,56).

What are the key properties of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide?

N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 817.04 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 170393403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).