2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C45H54ClN11O6 — CID 167217890

About 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217890) has the molecular formula C45H54ClN11O6 and a molecular weight of 880.45 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217890
• Molecular Formula: C45H54ClN11O6
• Molecular Weight: 880.45 g/mol
• Exact Mass: 879.39
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCCN(C6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C45H54ClN11O6/c1-27(2)57-36-8-5-30(19-28(36)21-38(44(57)62)63-25-40(59)47-3)49-41-35(46)22-48-45(51-41)52-16-11-31(12-17-52)54-14-4-15-55(26-54)33-13-18-53(24-33)32-6-7-34-29(20-32)23-56(43(34)61)37-9-10-39(58)50-42(37)60/h5-8,19-22,27,31,33,37H,4,9-18,23-26H2,1-3H3,(H,47,59)(H,48,49,51)(H,50,58,60)
• InChIKey: QCWIUUHITWXKCE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 177.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.45
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217890) is 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(N5CCCN(C6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is QCWIUUHITWXKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClN11O6/c1-27(2)57-36-8-5-30(19-28(36)21-38(44(57)62)63-25-40(59)47-3)49-41-35(46)22-48-45(51-41)52-16-11-31(12-17-52)54-14-4-15-55(26-54)33-13-18-53(24-33)32-6-7-34-29(20-32)23-56(43(34)61)37-9-10-39(58)50-42(37)60/h5-8,19-22,27,31,33,37H,4,9-18,23-26H2,1-3H3,(H,47,59)(H,48,49,51)(H,50,58,60).

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 880.45 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]-1,3-diazinan-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167217890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).