2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C42H47ClN10O7 — CID 172560675

About 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 172560675) has the molecular formula C42H47ClN10O7 and a molecular weight of 839.35 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 172560675
• Molecular Formula: C42H47ClN10O7
• Molecular Weight: 839.35 g/mol
• Exact Mass: 838.33
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C42H47ClN10O7/c1-44-35(55)23-60-33-19-26-18-27(6-7-31(26)50(2)40(33)58)47-37-29(43)21-46-42(49-37)52-16-12-25(13-17-52)22-51-14-10-24(11-15-51)20-45-30-5-3-4-28-36(30)41(59)53(39(28)57)32-8-9-34(54)48-38(32)56/h3-7,18-19,21,24-25,32,45H,8-17,20,22-23H2,1-2H3,(H,44,55)(H,46,47,49)(H,48,54,56)
• InChIKey: VDMHISXFAVWNOS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 200.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.35
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
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-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 172560675) is 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is VDMHISXFAVWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN10O7/c1-44-35(55)23-60-33-19-26-18-27(6-7-31(26)50(2)40(33)58)47-37-29(43)21-46-42(49-37)52-16-12-25(13-17-52)22-51-14-10-24(11-15-51)20-45-30-5-3-4-28-36(30)41(59)53(39(28)57)32-8-9-34(54)48-38(32)56/h3-7,18-19,21,24-25,32,45H,8-17,20,22-23H2,1-2H3,(H,44,55)(H,46,47,49)(H,48,54,56).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 839.35 g/mol, XLogP of 3.29, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 172560675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).