[3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate

C49H55N11O6 — CID 166491743

About [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate

[3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate (PubChem CID 166491743) has the molecular formula C49H55N11O6 and a molecular weight of 894.05 g/mol. Its IUPAC name is [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate
• PubChem CID: 166491743
• Molecular Formula: C49H55N11O6
• Molecular Weight: 894.05 g/mol
• Exact Mass: 893.43
• IUPAC Name: [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)N(COC(=O)C7CCNCC7)C5=O)C6=O)CC3)CC4)ncc12
• InChI: InChI=1S/C49H55N11O6/c1-29-5-4-6-30(2)42(29)53-43-39-25-51-49(54-44(39)56(3)55-43)52-35-8-7-32-17-20-57(27-34(32)23-35)26-31-15-21-58(22-16-31)36-9-10-37-38(24-36)46(63)60(45(37)62)40-11-12-41(61)59(47(40)64)28-66-48(65)33-13-18-50-19-14-33/h4-10,23-25,31,33,40,50H,11-22,26-28H2,1-3H3,(H,53,55)(H,51,52,54)
• InChIKey: LXCXRVLRELHHAE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.05
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate?

The IUPAC name of [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate (CID 166491743) is [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate.

What is the SMILES notation for [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate?

The canonical SMILES for [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)N(COC(=O)C7CCNCC7)C5=O)C6=O)CC3)CC4)ncc12.

What is the InChIKey of [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate?

The InChIKey is LXCXRVLRELHHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N11O6/c1-29-5-4-6-30(2)42(29)53-43-39-25-51-49(54-44(39)56(3)55-43)52-35-8-7-32-17-20-57(27-34(32)23-35)26-31-15-21-58(22-16-31)36-9-10-37-38(24-36)46(63)60(45(37)62)40-11-12-41(61)59(47(40)64)28-66-48(65)33-13-18-50-19-14-33/h4-10,23-25,31,33,40,50H,11-22,26-28H2,1-3H3,(H,53,55)(H,51,52,54).

What are the key properties of [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate?

[3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate has a molecular weight of 894.05 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl piperidine-4-carboxylate is sourced from PubChem (CID 166491743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).