N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide

C48H53N11O8 — CID 166545723

About N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide

N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide (PubChem CID 166545723) has the molecular formula C48H53N11O8 and a molecular weight of 912.02 g/mol. Its IUPAC name is N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
• PubChem CID: 166545723
• Molecular Formula: C48H53N11O8
• Molecular Weight: 912.02 g/mol
• Exact Mass: 911.41
• IUPAC Name: N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)COCCOCCNC(=O)C3CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12
• InChI: InChI=1S/C48H53N11O8/c1-28-6-4-7-29(2)41(28)53-42-35-25-50-48(54-43(35)56(3)55-42)51-33-11-10-30-14-20-58(26-32(30)24-33)39(61)27-67-23-22-66-21-17-49-44(62)31-15-18-57(19-16-31)36-9-5-8-34-40(36)47(65)59(46(34)64)37-12-13-38(60)52-45(37)63/h4-11,24-25,31,37H,12-23,26-27H2,1-3H3,(H,49,62)(H,53,55)(H,50,51,54)(H,52,60,63)
• InChIKey: LDEAFUYFIZXPTD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 222.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.02
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide (CID 166545723) is N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(C(=O)COCCOCCNC(=O)C3CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC3)CC4)ncc12.

What is the InChIKey of N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?

The InChIKey is LDEAFUYFIZXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N11O8/c1-28-6-4-7-29(2)41(28)53-42-35-25-50-48(54-43(35)56(3)55-42)51-33-11-10-30-14-20-58(26-32(30)24-33)39(61)27-67-23-22-66-21-17-49-44(62)31-15-18-57(19-16-31)36-9-5-8-34-40(36)47(65)59(46(34)64)37-12-13-38(60)52-45(37)63/h4-11,24-25,31,37H,12-23,26-27H2,1-3H3,(H,49,62)(H,53,55)(H,50,51,54)(H,52,60,63).

What are the key properties of N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide?

N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide has a molecular weight of 912.02 g/mol, XLogP of 3.82, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166545723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).