2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C40H55N9O5 — CID 163294631

About 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 163294631) has the molecular formula C40H55N9O5 and a molecular weight of 741.94 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 163294631
• Molecular Formula: C40H55N9O5
• Molecular Weight: 741.94 g/mol
• Exact Mass: 741.43
• IUPAC Name: 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1.CNC(=O)C(CCC=O)N1Cc2cc(N3CCOC(CN4CC5CC5C4)C3)ccc2C1=O
• InChI: InChI=1S/C24H32N4O4.C16H23N5O/c1-25-23(30)22(3-2-7-29)28-13-18-10-19(4-5-21(18)24(28)31)27-6-8-32-20(15-27)14-26-11-16-9-17(16)12-26;1-20-6-7-21-11(10-20)9-19-16(18)14(21)8-13(17)12-4-2-3-5-15(12)22/h4-5,7,10,16-17,20,22H,2-3,6,8-9,11-15H2,1H3,(H,25,30);2-5,8,11,19,22H,6-7,9-10,17-18H2,1H3/b;13-8-
• InChIKey: BNDWSLHPARPDRX-DMVMBULXSA-N
• XLogP: 0.93
• TPSA: 172.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.94
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 163294631) is 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1.CNC(=O)C(CCC=O)N1Cc2cc(N3CCOC(CN4CC5CC5C4)C3)ccc2C1=O.

What is the InChIKey of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is BNDWSLHPARPDRX-DMVMBULXSA-N. The full InChI is InChI=1S/C24H32N4O4.C16H23N5O/c1-25-23(30)22(3-2-7-29)28-13-18-10-19(4-5-21(18)24(28)31)27-6-8-32-20(15-27)14-26-11-16-9-17(16)12-26;1-20-6-7-21-11(10-20)9-19-16(18)14(21)8-13(17)12-4-2-3-5-15(12)22/h4-5,7,10,16-17,20,22H,2-3,6,8-9,11-15H2,1H3,(H,25,30);2-5,8,11,19,22H,6-7,9-10,17-18H2,1H3/b;13-8-.

What are the key properties of 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 741.94 g/mol, XLogP of 0.93, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;2-[6-[2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 163294631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).