2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H52N10O5 — CID 163294395

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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 163294395) has the molecular formula C40H52N10O5 and a molecular weight of 752.92 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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 163294395
• Molecular Formula: C40H52N10O5
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.41
• 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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1CN1CC2CC2C1.CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1
• InChI: InChI=1S/C24H29N5O4.C16H23N5O/c1-26-6-7-28(13-17(26)12-27-10-14-8-15(14)11-27)16-2-3-18-19(9-16)24(33)29(23(18)32)20-4-5-21(30)25-22(20)31;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/h2-3,9,14-15,17,20H,4-8,10-13H2,1H3,(H,25,30,31);2-5,8,11,19,22H,6-7,9-10,17-18H2,1H3/b;13-8-
• InChIKey: AJDIBZWBAZEHJM-DMVMBULXSA-N
• XLogP: 0.20
• TPSA: 184.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 163294395) 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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1CN1CC2CC2C1.CN1CCN2C(/C=C(\N)c3ccccc3O)=C(N)NCC2C1.

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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AJDIBZWBAZEHJM-DMVMBULXSA-N. The full InChI is InChI=1S/C24H29N5O4.C16H23N5O/c1-26-6-7-28(13-17(26)12-27-10-14-8-15(14)11-27)16-2-3-18-19(9-16)24(33)29(23(18)32)20-4-5-21(30)25-22(20)31;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/h2-3,9,14-15,17,20H,4-8,10-13H2,1H3,(H,25,30,31);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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

2-[(Z)-1-amino-2-(7-amino-2-methyl-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-6-yl)ethenyl]phenol;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 752.92 g/mol, XLogP of 0.20, 6 rotatable bonds, 5 hydrogen bond donors, and 13 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;5-[3-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-4-methylpiperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 163294395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).