2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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

C45H52ClN11O7 — CID 171847030

About 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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 171847030) has the molecular formula C45H52ClN11O7 and a molecular weight of 894.43 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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: 171847030
• Molecular Formula: C45H52ClN11O7
• Molecular Weight: 894.43 g/mol
• Exact Mass: 893.37
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C45H52ClN11O7/c1-26(2)56-35-8-5-28(19-27(35)20-37(44(56)63)64-24-39(59)47-3)49-40-34(46)22-48-45(51-40)52-16-11-29(12-17-52)54-14-4-15-55(25-54)31-13-18-53(23-31)30-6-7-32-33(21-30)43(62)57(42(32)61)36-9-10-38(58)50-41(36)60/h5-8,19-22,26,29,31,36H,4,9-18,23-25H2,1-3H3,(H,47,59)(H,48,49,51)(H,50,58,60)
• InChIKey: YHYJZMGUJLKJRR-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 194.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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 171847030) is 2-[6-[[5-chloro-2-[4-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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)C(=O)N(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)-1,3-dioxoisoindol-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 YHYJZMGUJLKJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN11O7/c1-26(2)56-35-8-5-28(19-27(35)20-37(44(56)63)64-24-39(59)47-3)49-40-34(46)22-48-45(51-40)52-16-11-29(12-17-52)54-14-4-15-55(25-54)31-13-18-53(23-31)30-6-7-32-33(21-30)43(62)57(42(32)61)36-9-10-38(58)50-41(36)60/h5-8,19-22,26,29,31,36H,4,9-18,23-25H2,1-3H3,(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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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 894.43 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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)-1,3-dioxoisoindol-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 171847030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).