4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide

C50H56F3N7O10 — CID 142475537

About 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide

4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 142475537) has the molecular formula C50H56F3N7O10 and a molecular weight of 972.03 g/mol. Its IUPAC name is 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 142475537
• Molecular Formula: C50H56F3N7O10
• Molecular Weight: 972.03 g/mol
• Exact Mass: 971.40
• IUPAC Name: 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(C(=O)NCCOCCOCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)cc1C(F)(F)F)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C50H56F3N7O10/c1-68-32-10-11-33-37(25-32)56-43-39(27-61)59(28-49(42(33)43)14-18-58(19-15-49)46(65)29-4-2-5-29)26-31-9-8-30(24-35(31)50(51,52)53)44(63)55-17-21-70-23-22-69-20-16-54-36-7-3-6-34-41(36)48(67)60(47(34)66)38-12-13-40(62)57-45(38)64/h3,6-11,24-25,29,38-39,54,56,61H,2,4-5,12-23,26-28H2,1H3,(H,55,63)(H,57,62,64)
• InChIKey: AWEQFIICZGZVCI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 211.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
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 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide (CID 142475537) is 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide is COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(C(=O)NCCOCCOCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)cc1C(F)(F)F)CC31CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is AWEQFIICZGZVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F3N7O10/c1-68-32-10-11-33-37(25-32)56-43-39(27-61)59(28-49(42(33)43)14-18-58(19-15-49)46(65)29-4-2-5-29)26-31-9-8-30(24-35(31)50(51,52)53)44(63)55-17-21-70-23-22-69-20-16-54-36-7-3-6-34-41(36)48(67)60(47(34)66)38-12-13-40(62)57-45(38)64/h3,6-11,24-25,29,38-39,54,56,61H,2,4-5,12-23,26-28H2,1H3,(H,55,63)(H,57,62,64).

What are the key properties of 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide?

4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 972.03 g/mol, XLogP of 4.68, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142475537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).