2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C40H50F2N10O6 — CID 163294083

About 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 163294083) has the molecular formula C40H50F2N10O6 and a molecular weight of 804.90 g/mol. Its IUPAC name is 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 163294083
• Molecular Formula: C40H50F2N10O6
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.39
• IUPAC Name: 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCC(CN4CCN(C(=O)N5CCN6C(/C=C(\N)c7ccccc7O)=C(N)NCC6C5)CC4)C(F)(F)C3)cc2C1=O
• InChI: InChI=1S/C40H50F2N10O6/c1-45-36(55)32(6-4-18-53)52-37(56)28-9-8-26(19-30(28)38(52)57)50-11-10-25(40(41,42)24-50)22-47-12-14-48(15-13-47)39(58)49-16-17-51-27(23-49)21-46-35(44)33(51)20-31(43)29-5-2-3-7-34(29)54/h2-3,5,7-9,18-20,25,27,32,46,54H,4,6,10-17,21-24,43-44H2,1H3,(H,45,55)/b31-20-
• InChIKey: ADOGBNVEOHMLRZ-GTWSWNCMSA-N
• XLogP: 1.00
• TPSA: 201.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 163294083) is 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCC(CN4CCN(C(=O)N5CCN6C(/C=C(\N)c7ccccc7O)=C(N)NCC6C5)CC4)C(F)(F)C3)cc2C1=O.

What is the InChIKey of 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is ADOGBNVEOHMLRZ-GTWSWNCMSA-N. The full InChI is InChI=1S/C40H50F2N10O6/c1-45-36(55)32(6-4-18-53)52-37(56)28-9-8-26(19-30(28)38(52)57)50-11-10-25(40(41,42)24-50)22-47-12-14-48(15-13-47)39(58)49-16-17-51-27(23-49)21-46-35(44)33(51)20-31(43)29-5-2-3-7-34(29)54/h2-3,5,7-9,18-20,25,27,32,46,54H,4,6,10-17,21-24,43-44H2,1H3,(H,45,55)/b31-20-.

What are the key properties of 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 804.90 g/mol, XLogP of 1.00, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 163294083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).