1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid

C46H55N9O8 — CID 157342380

About 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid (PubChem CID 157342380) has the molecular formula C46H55N9O8 and a molecular weight of 862.00 g/mol. Its IUPAC name is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid
• PubChem CID: 157342380
• Molecular Formula: C46H55N9O8
• Molecular Weight: 862.00 g/mol
• Exact Mass: 861.42
• IUPAC Name: 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid
• SMILES: CCc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@@H](CC(C)C)C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.N=C=O
• InChI: InChI=1S/C45H54N8O7.CHNO/c1-6-39-49-50-41(32-21-31(26(4)5)37(54)22-38(32)55)53(39)29-12-10-27(11-13-29)23-51-18-16-28(17-19-51)42(57)47-35(20-25(2)3)43(58)46-34-9-7-8-30-33(34)24-52(45(30)60)36-14-15-40(56)48-44(36)59;2-1-3/h7-13,21-22,25-26,28,35-36,54-55H,6,14-20,23-24H2,1-5H3,(H,46,58)(H,47,57)(H,48,56,59);2H/t35-,36?;/m0./s1
• InChIKey: BGNXUIJIJJXWGU-NRHSSHEQSA-N
• XLogP: 5.07
• TPSA: 240.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	862.00
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid?

The IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid (CID 157342380) is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid.

What is the SMILES notation for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid?

The canonical SMILES for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid is CCc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N[C@@H](CC(C)C)C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.N=C=O.

What is the InChIKey of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid?

The InChIKey is BGNXUIJIJJXWGU-NRHSSHEQSA-N. The full InChI is InChI=1S/C45H54N8O7.CHNO/c1-6-39-49-50-41(32-21-31(26(4)5)37(54)22-38(32)55)53(39)29-12-10-27(11-13-29)23-51-18-16-28(17-19-51)42(57)47-35(20-25(2)3)43(58)46-34-9-7-8-30-33(34)24-52(45(30)60)36-14-15-40(56)48-44(36)59;2-1-3/h7-13,21-22,25-26,28,35-36,54-55H,6,14-20,23-24H2,1-5H3,(H,46,58)(H,47,57)(H,48,56,59);2H/t35-,36?;/m0./s1.

What are the key properties of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid?

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid has a molecular weight of 862.00 g/mol, XLogP of 5.07, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide;isocyanic acid is sourced from PubChem (CID 157342380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).