[3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione

C64H83N3O12 — CID 161493589

About [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione

[3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione (PubChem CID 161493589) has the molecular formula C64H83N3O12 and a molecular weight of 1086.38 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione
• PubChem CID: 161493589
• Molecular Formula: C64H83N3O12
• Molecular Weight: 1086.38 g/mol
• Exact Mass: 1085.60
• IUPAC Name: [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione
• SMILES: CCCCCCCC(=O)COc1cccc(C(CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(C)c(OC)c(OC)c2)c1.CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C45H61NO7.C19H22N2O5/c1-8-10-11-12-13-18-37(47)30-52-38-19-16-17-35(28-38)41(24-23-34-22-21-31(3)32(4)26-34)53-45(49)40-20-14-15-25-46(40)44(48)39(9-2)36-27-33(5)43(51-7)42(29-36)50-6;1-2-3-4-5-11-26-14-8-6-7-12-16(14)19(25)21(18(12)24)13-9-10-15(22)20-17(13)23/h16-17,19,21-22,26-29,39-41H,8-15,18,20,23-25,30H2,1-7H3;6-8,13H,2-5,9-11H2,1H3,(H,20,22,23)/t39-,40-,41?;/m0./s1
• InChIKey: WFXKNXKHSBGKNF-DLTNDCEFSA-N
• XLogP: 11.78
• TPSA: 184.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.38
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	1
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 [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione?

The IUPAC name of [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione (CID 161493589) is [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione.

What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione?

The canonical SMILES for [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione is CCCCCCCC(=O)COc1cccc(C(CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)c2cc(C)c(OC)c(OC)c2)c1.CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione?

The InChIKey is WFXKNXKHSBGKNF-DLTNDCEFSA-N. The full InChI is InChI=1S/C45H61NO7.C19H22N2O5/c1-8-10-11-12-13-18-37(47)30-52-38-19-16-17-35(28-38)41(24-23-34-22-21-31(3)32(4)26-34)53-45(49)40-20-14-15-25-46(40)44(48)39(9-2)36-27-33(5)43(51-7)42(29-36)50-6;1-2-3-4-5-11-26-14-8-6-7-12-16(14)19(25)21(18(12)24)13-9-10-15(22)20-17(13)23/h16-17,19,21-22,26-29,39-41H,8-15,18,20,23-25,30H2,1-7H3;6-8,13H,2-5,9-11H2,1H3,(H,20,22,23)/t39-,40-,41?;/m0./s1.

What are the key properties of [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione?

[3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione has a molecular weight of 1086.38 g/mol, XLogP of 11.78, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethylphenyl)-1-[3-(2-oxononoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;2-(2,6-dioxopiperidin-3-yl)-4-hexoxyisoindole-1,3-dione is sourced from PubChem (CID 161493589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).