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

C41H48ClN11O5 — CID 170629895

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

2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 170629895) has the molecular formula C41H48ClN11O5 and a molecular weight of 810.36 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 170629895
• Molecular Formula: C41H48ClN11O5
• Molecular Weight: 810.36 g/mol
• Exact Mass: 809.35
• IUPAC Name: 2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C41H48ClN11O5/c1-24-21-53(41-44-20-30(42)38(47-41)45-27-8-10-31-26(18-27)19-33(40(57)49(31)3)58-23-35(55)43-2)17-16-52(24)22-25-12-14-51(15-13-25)32-7-5-6-28-36(48-50(4)37(28)32)29-9-11-34(54)46-39(29)56/h5-8,10,18-20,24-25,29H,9,11-17,21-23H2,1-4H3,(H,43,55)(H,44,45,47)(H,46,54,56)/t24-,29?/m1/s1
• InChIKey: ILNKTCUAXGIGCQ-OEXUWWALSA-N
• XLogP: 3.68
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.36
LogP ≤ 5	3.68
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-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 170629895) is 2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-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-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O.

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

The InChIKey is ILNKTCUAXGIGCQ-OEXUWWALSA-N. The full InChI is InChI=1S/C41H48ClN11O5/c1-24-21-53(41-44-20-30(42)38(47-41)45-27-8-10-31-26(18-27)19-33(40(57)49(31)3)58-23-35(55)43-2)17-16-52(24)22-25-12-14-51(15-13-25)32-7-5-6-28-36(48-50(4)37(28)32)29-9-11-34(54)46-39(29)56/h5-8,10,18-20,24-25,29H,9,11-17,21-23H2,1-4H3,(H,43,55)(H,44,45,47)(H,46,54,56)/t24-,29?/m1/s1.

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

2-[6-[[5-chloro-2-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 810.36 g/mol, XLogP of 3.68, 10 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-[(3R)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 170629895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).