2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide

C36H40ClN9O6 — CID 174288066

About 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide

2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide (PubChem CID 174288066) has the molecular formula C36H40ClN9O6 and a molecular weight of 730.23 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 174288066
• Molecular Formula: C36H40ClN9O6
• Molecular Weight: 730.23 g/mol
• Exact Mass: 729.28
• IUPAC Name: 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COC1=Cc2cc(Nc3nc(N4CCC[C@H](COc5cccc6c(C7CCC(=O)NC7=O)nn(C)c56)C4)ncc3Cl)ccc2N(C)C1O
• InChI: InChI=1S/C36H40ClN9O6/c1-38-30(48)19-52-28-15-21-14-22(9-11-26(21)44(2)35(28)50)40-33-25(37)16-39-36(42-33)46-13-5-6-20(17-46)18-51-27-8-4-7-23-31(43-45(3)32(23)27)24-10-12-29(47)41-34(24)49/h4,7-9,11,14-16,20,24,35,50H,5-6,10,12-13,17-19H2,1-3H3,(H,38,48)(H,39,40,42)(H,41,47,49)/t20-,24?,35?/m0/s1
• InChIKey: KIXPOXPNNXPMJC-VFEKFRBWSA-N
• XLogP: 3.45
• TPSA: 176.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.23
LogP ≤ 5	3.45
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-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide (CID 174288066) is 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide.

What is the SMILES notation for 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide is CNC(=O)COC1=Cc2cc(Nc3nc(N4CCC[C@H](COc5cccc6c(C7CCC(=O)NC7=O)nn(C)c56)C4)ncc3Cl)ccc2N(C)C1O.

What is the InChIKey of 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?

The InChIKey is KIXPOXPNNXPMJC-VFEKFRBWSA-N. The full InChI is InChI=1S/C36H40ClN9O6/c1-38-30(48)19-52-28-15-21-14-22(9-11-26(21)44(2)35(28)50)40-33-25(37)16-39-36(42-33)46-13-5-6-20(17-46)18-51-27-8-4-7-23-31(43-45(3)32(23)27)24-10-12-29(47)41-34(24)49/h4,7-9,11,14-16,20,24,35,50H,5-6,10,12-13,17-19H2,1-3H3,(H,38,48)(H,39,40,42)(H,41,47,49)/t20-,24?,35?/m0/s1.

What are the key properties of 2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide?

2-[[6-[[5-chloro-2-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide has a molecular weight of 730.23 g/mol, XLogP of 3.45, 10 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-[(3S)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 174288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).