2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C46H54ClN9O6 — CID 167217526

About 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217526) has the molecular formula C46H54ClN9O6 and a molecular weight of 864.45 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217526
• Molecular Formula: C46H54ClN9O6
• Molecular Weight: 864.45 g/mol
• Exact Mass: 863.39
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3cc(N4CCC(CN5CCC6(CC5)CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C46H54ClN9O6/c1-28(2)56-37-7-4-32(18-30(37)20-39(45(56)61)62-25-42(58)48-3)50-36-21-40(49-22-35(36)47)53-14-10-29(11-15-53)23-52-16-12-46(13-17-52)26-54(27-46)33-5-6-34-31(19-33)24-55(44(34)60)38-8-9-41(57)51-43(38)59/h4-7,18-22,28-29,38H,8-17,23-27H2,1-3H3,(H,48,58)(H,49,50)(H,51,57,59)
• InChIKey: DZZCCUKUSSVJDW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 161.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217526) is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3cc(N4CCC(CN5CCC6(CC5)CN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is DZZCCUKUSSVJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClN9O6/c1-28(2)56-37-7-4-32(18-30(37)20-39(45(56)61)62-25-42(58)48-3)50-36-21-40(49-22-35(36)47)53-14-10-29(11-15-53)23-52-16-12-46(13-17-52)26-54(27-46)33-5-6-34-31(19-33)24-55(44(34)60)38-8-9-41(57)51-43(38)59/h4-7,18-22,28-29,38H,8-17,23-27H2,1-3H3,(H,48,58)(H,49,50)(H,51,57,59).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 864.45 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-pyridinyl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167217526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).