N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C45H48F3N9O5 — CID 169319803

About N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319803) has the molecular formula C45H48F3N9O5 and a molecular weight of 851.93 g/mol. Its IUPAC name is N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319803
• Molecular Formula: C45H48F3N9O5
• Molecular Weight: 851.93 g/mol
• Exact Mass: 851.37
• IUPAC Name: N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CC5(CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C45H48F3N9O5/c1-49-36-6-3-31(23-35(36)45(46,47)48)55-18-12-29(13-19-55)40(59)51-38-8-4-32(24-50-38)56-26-44(27-56)14-20-53(21-15-44)25-28-10-16-54(17-11-28)30-2-5-33-34(22-30)43(62)57(42(33)61)37-7-9-39(58)52-41(37)60/h2-6,8,22-24,28-29,37H,7,9-21,25-27H2,(H,50,51,59)(H,52,58,60)
• InChIKey: BNVYRQMTEURMII-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 142.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.93
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319803) is N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CC5(CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is BNVYRQMTEURMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N9O5/c1-49-36-6-3-31(23-35(36)45(46,47)48)55-18-12-29(13-19-55)40(59)51-38-8-4-32(24-50-38)56-26-44(27-56)14-20-53(21-15-44)25-28-10-16-54(17-11-28)30-2-5-33-34(22-30)43(62)57(42(33)61)37-7-9-39(58)52-41(37)60/h2-6,8,22-24,28-29,37H,7,9-21,25-27H2,(H,50,51,59)(H,52,58,60).

What are the key properties of N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 851.93 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).