3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H50F2N10O6 — CID 170521089

About 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170521089) has the molecular formula C40H50F2N10O6 and a molecular weight of 804.90 g/mol. Its IUPAC name is 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170521089
• Molecular Formula: C40H50F2N10O6
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.39
• IUPAC Name: 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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)N1CCN2C(/C=C(\N)c3cc(F)cc(F)c3O)=C(N)NC[C@H]2C1
• InChI: InChI=1S/C40H50F2N10O6/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)46-38(33)55)17-23(2)52(22)40(57)49-7-8-50-27(19-49)15-45-37(44)34(50)14-32(43)30-12-25(41)13-31(42)36(30)54/h3-4,11-14,22-23,27-28,33,45,54H,5-10,15-21,43-44H2,1-2H3,(H,46,53,55)/b32-14-/t22-,23+,27-,28-,33?/m0/s1
• InChIKey: FJBWEEFQZRPDIT-ALNMKTOOSA-N
• XLogP: 0.87
• TPSA: 193.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
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-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170521089) is 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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)N1CCN2C(/C=C(\N)c3cc(F)cc(F)c3O)=C(N)NC[C@H]2C1.

What is the InChIKey of 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FJBWEEFQZRPDIT-ALNMKTOOSA-N. The full InChI is InChI=1S/C40H50F2N10O6/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)46-38(33)55)17-23(2)52(22)40(57)49-7-8-50-27(19-49)15-45-37(44)34(50)14-32(43)30-12-25(41)13-31(42)36(30)54/h3-4,11-14,22-23,27-28,33,45,54H,5-10,15-21,43-44H2,1-2H3,(H,46,53,55)/b32-14-/t22-,23+,27-,28-,33?/m0/s1.

What are the key properties of 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethylpiperazin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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 804.90 g/mol, XLogP of 0.87, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2S)-2-[[(3S,5R)-4-[(9aS)-7-amino-6-[(Z)-2-amino-2-(3,5-difluoro-2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-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 170521089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).