tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

C32H47N5O5 — CID 167300759

About tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 167300759) has the molecular formula C32H47N5O5 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 167300759
• Molecular Formula: C32H47N5O5
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.36
• IUPAC Name: tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
• SMILES: CN(Cc1ccc(N2CC3(CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)C2)cc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C32H47N5O5/c1-31(2,3)42-30(41)36-13-9-23(10-14-36)18-35-15-11-32(12-16-35)21-37(22-32)26-6-5-24(25(17-26)20-38)19-34(4)27-7-8-28(39)33-29(27)40/h5-6,17,20,23,27H,7-16,18-19,21-22H2,1-4H3,(H,33,39,40)
• InChIKey: SYKPNILATCOIPK-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (CID 167300759) is tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is CN(Cc1ccc(N2CC3(CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)C2)cc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is SYKPNILATCOIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O5/c1-31(2,3)42-30(41)36-13-9-23(10-14-36)18-35-15-11-32(12-16-35)21-37(22-32)26-6-5-24(25(17-26)20-38)19-34(4)27-7-8-28(39)33-29(27)40/h5-6,17,20,23,27H,7-16,18-19,21-22H2,1-4H3,(H,33,39,40).

What are the key properties of tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 581.76 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167300759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).