3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H53N11O8 — CID 164973259

About 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164973259) has the molecular formula C51H53N11O8 and a molecular weight of 948.05 g/mol. Its IUPAC name is 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164973259
• Molecular Formula: C51H53N11O8
• Molecular Weight: 948.05 g/mol
• Exact Mass: 947.41
• IUPAC Name: 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C(=O)COc5c(OC)cc(/N=N/c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C51H53N11O8/c1-7-20-61-50(67)35-28-52-42(54-47(35)62(61)43-13-9-12-41(53-43)51(2,3)4)25-31-14-16-33(17-15-31)58-21-23-59(24-22-58)45(64)30-70-46-39(68-5)26-32(27-40(46)69-6)56-57-37-11-8-10-34-36(37)29-60(49(34)66)38-18-19-44(63)55-48(38)65/h7-17,26-28,38H,1,18-25,29-30H2,2-6H3,(H,55,63,65)/b57-56+
• InChIKey: BLAIHLOTGMFAQV-ZKYIHRRISA-N
• XLogP: 5.97
• TPSA: 208.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.05
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164973259) is 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Cc3ccc(N4CCN(C(=O)COc5c(OC)cc(/N=N/c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5OC)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.

What is the InChIKey of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BLAIHLOTGMFAQV-ZKYIHRRISA-N. The full InChI is InChI=1S/C51H53N11O8/c1-7-20-61-50(67)35-28-52-42(54-47(35)62(61)43-13-9-12-41(53-43)51(2,3)4)25-31-14-16-33(17-15-31)58-21-23-59(24-22-58)45(64)30-70-46-39(68-5)26-32(27-40(46)69-6)56-57-37-11-8-10-34-36(37)29-60(49(34)66)38-18-19-44(63)55-48(38)65/h7-17,26-28,38H,1,18-25,29-30H2,2-6H3,(H,55,63,65)/b57-56+.

What are the key properties of 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 948.05 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[2-[4-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]piperazin-1-yl]-2-oxoethoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164973259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).