2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C47H57ClN10O7 — CID 166078025

About 2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166078025) has the molecular formula C47H57ClN10O7 and a molecular weight of 909.49 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-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-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 166078025
• Molecular Formula: C47H57ClN10O7
• Molecular Weight: 909.49 g/mol
• Exact Mass: 908.41
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)C(C)(C)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C47H57ClN10O7/c1-27(2)58-37-9-6-30(18-28(37)20-39(45(58)63)64-25-41(60)49-5)51-42-36(48)23-50-46(53-42)54-14-12-33(13-15-54)65-34-21-32(22-34)55-16-17-57(47(3,4)26-55)31-7-8-35-29(19-31)24-56(44(35)62)38-10-11-40(59)52-43(38)61/h6-9,18-20,23,27,32-34,38H,10-17,21-22,24-26H2,1-5H3,(H,49,60)(H,50,51,53)(H,52,59,61)/t32?,34?,38-/m0/s1
• InChIKey: MHDLACHAJKNUQK-JGIGKLSKSA-N
• XLogP: 4.77
• TPSA: 183.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.49
LogP ≤ 5	4.77
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-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-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-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 166078025) is 2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-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-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-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-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)C(C)(C)C6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is MHDLACHAJKNUQK-JGIGKLSKSA-N. The full InChI is InChI=1S/C47H57ClN10O7/c1-27(2)58-37-9-6-30(18-28(37)20-39(45(58)63)64-25-41(60)49-5)51-42-36(48)23-50-46(53-42)54-14-12-33(13-15-54)65-34-21-32(22-34)55-16-17-57(47(3,4)26-55)31-7-8-35-29(19-31)24-56(44(35)62)38-10-11-40(59)52-43(38)61/h6-9,18-20,23,27,32-34,38H,10-17,21-22,24-26H2,1-5H3,(H,49,60)(H,50,51,53)(H,52,59,61)/t32?,34?,38-/m0/s1.

What are the key properties of 2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 909.49 g/mol, XLogP of 4.77, 12 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-[4-[3-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-3,3-dimethylpiperazin-1-yl]cyclobutyl]oxypiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166078025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).