2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate

C41H52N10O7 — CID 163294203

About 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate

2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate (PubChem CID 163294203) has the molecular formula C41H52N10O7 and a molecular weight of 796.93 g/mol. Its IUPAC name is 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
• PubChem CID: 163294203
• Molecular Formula: C41H52N10O7
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.40
• IUPAC Name: 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
• SMILES: [H]/N=C(/C=C1\C(N)=NCC2CN(C3CCN(CCOC(=O)N4CCN(c5ccc6c(c5)C(=O)N(C(CCC=O)C(=O)NC)C6=O)CC4)CC3)CCN12)c1ccccc1O
• InChI: InChI=1S/C41H52N10O7/c1-44-38(54)34(6-4-21-52)51-39(55)30-9-8-28(23-32(30)40(51)56)47-14-16-48(17-15-47)41(57)58-22-20-46-12-10-27(11-13-46)49-18-19-50-29(26-49)25-45-37(43)35(50)24-33(42)31-5-2-3-7-36(31)53/h2-3,5,7-9,21,23-24,27,29,34,42,53H,4,6,10-20,22,25-26H2,1H3,(H2,43,45)(H,44,54)/b35-24+,42-33-
• InChIKey: HHVUGPNICGIHGW-VVOPGMIRSA-N
• XLogP: 1.11
• TPSA: 208.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?

The IUPAC name of 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate (CID 163294203) is 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate is [H]/N=C(/C=C1\C(N)=NCC2CN(C3CCN(CCOC(=O)N4CCN(c5ccc6c(c5)C(=O)N(C(CCC=O)C(=O)NC)C6=O)CC4)CC3)CCN12)c1ccccc1O.

What is the InChIKey of 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?

The InChIKey is HHVUGPNICGIHGW-VVOPGMIRSA-N. The full InChI is InChI=1S/C41H52N10O7/c1-44-38(54)34(6-4-21-52)51-39(55)30-9-8-28(23-32(30)40(51)56)47-14-16-48(17-15-47)41(57)58-22-20-46-12-10-27(11-13-46)49-18-19-50-29(26-49)25-45-37(43)35(50)24-33(42)31-5-2-3-7-36(31)53/h2-3,5,7-9,21,23-24,27,29,34,42,53H,4,6,10-20,22,25-26H2,1H3,(H2,43,45)(H,44,54)/b35-24+,42-33-.

What are the key properties of 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?

2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 796.93 g/mol, XLogP of 1.11, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163294203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).