2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C38H41ClN10O5 — CID 170629696

About 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 170629696) has the molecular formula C38H41ClN10O5 and a molecular weight of 753.26 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 170629696
• Molecular Formula: C38H41ClN10O5
• Molecular Weight: 753.26 g/mol
• Exact Mass: 752.29
• IUPAC Name: 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CC5CCC(Nc6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5C4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C38H41ClN10O5/c1-40-32(51)19-54-30-15-21-13-24(9-11-29(21)47(2)37(30)53)43-35-27(39)16-41-38(45-35)49-17-20-7-8-23(14-22(20)18-49)42-28-6-4-5-25-33(46-48(3)34(25)28)26-10-12-31(50)44-36(26)52/h4-6,9,11,13,15-16,20,22-23,26,42H,7-8,10,12,14,17-19H2,1-3H3,(H,40,51)(H,41,43,45)(H,44,50,52)
• InChIKey: NPMRWNIXYVLXEU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 177.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.26
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 170629696) is 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-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-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CC5CCC(Nc6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5C4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is NPMRWNIXYVLXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN10O5/c1-40-32(51)19-54-30-15-21-13-24(9-11-29(21)47(2)37(30)53)43-35-27(39)16-41-38(45-35)49-17-20-7-8-23(14-22(20)18-49)42-28-6-4-5-25-33(46-48(3)34(25)28)26-10-12-31(50)44-36(26)52/h4-6,9,11,13,15-16,20,22-23,26,42H,7-8,10,12,14,17-19H2,1-3H3,(H,40,51)(H,41,43,45)(H,44,50,52).

What are the key properties of 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 753.26 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[5-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 170629696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).