3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H46F2N10O6 — CID 170330490

About 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170330490) has the molecular formula C40H46F2N10O6 and a molecular weight of 800.87 g/mol. Its IUPAC name is 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170330490
• Molecular Formula: C40H46F2N10O6
• Molecular Weight: 800.87 g/mol
• Exact Mass: 800.36
• IUPAC Name: 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(C[C@H]2CN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CCO2)C[C@@H](C)N1C(=O)N1CCN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2C1
• InChI: InChI=1S/C40H46F2N10O6/c1-22-16-47(20-28-21-48(9-10-58-28)26-3-4-29-24(11-26)18-51(39(29)56)33-5-6-35(53)44-38(33)55)17-23(2)52(22)40(57)49-7-8-50-27(19-49)15-43-37-34(50)14-32(45-46-37)30-12-25(41)13-31(42)36(30)54/h3-4,11-14,22-23,27-28,33,54H,5-10,15-21H2,1-2H3,(H,43,46)(H,44,53,55)/t22-,23-,27+,28+,33?/m1/s1
• InChIKey: AQXPVZWOOOXXIM-PYYFLSPUSA-N
• XLogP: 2.22
• TPSA: 167.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170330490) is 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(C[C@H]2CN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CCO2)C[C@@H](C)N1C(=O)N1CCN2c3cc(-c4cc(F)cc(F)c4O)nnc3NC[C@H]2C1.

What is the InChIKey of 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AQXPVZWOOOXXIM-PYYFLSPUSA-N. The full InChI is InChI=1S/C40H46F2N10O6/c1-22-16-47(20-28-21-48(9-10-58-28)26-3-4-29-24(11-26)18-51(39(29)56)33-5-6-35(53)44-38(33)55)17-23(2)52(22)40(57)49-7-8-50-27(19-49)15-43-37-34(50)14-32(45-46-37)30-12-25(41)13-31(42)36(30)54/h3-4,11-14,22-23,27-28,33,54H,5-10,15-21H2,1-2H3,(H,43,46)(H,44,53,55)/t22-,23-,27+,28+,33?/m1/s1.

What are the key properties of 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 800.87 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2S)-2-[[(3R,5R)-4-[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170330490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).