2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C40H51N9O5 — CID 163294184

About 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 163294184) has the molecular formula C40H51N9O5 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• PubChem CID: 163294184
• Molecular Formula: C40H51N9O5
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.40
• IUPAC Name: 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• SMILES: [H]/N=C(/C=C1\C(N)=NCC2CN(CC3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C(CCC)C(=O)NC=O)C6=O)C4)CC3)CCN12)c1ccccc1O
• InChI: InChI=1S/C40H51N9O5/c1-2-5-34(38(52)44-25-50)49-39(53)30-9-8-28(18-32(30)40(49)54)47-15-12-27(23-47)22-45-13-10-26(11-14-45)21-46-16-17-48-29(24-46)20-43-37(42)35(48)19-33(41)31-6-3-4-7-36(31)51/h3-4,6-9,18-19,25-27,29,34,41,51H,2,5,10-17,20-24H2,1H3,(H2,42,43)(H,44,50,52)/b35-19+,41-33-
• InChIKey: FIIAZFFBEAIFFO-JJBDVZBZSA-N
• XLogP: 2.28
• TPSA: 178.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 163294184) is 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is [H]/N=C(/C=C1\C(N)=NCC2CN(CC3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C(CCC)C(=O)NC=O)C6=O)C4)CC3)CCN12)c1ccccc1O.

What is the InChIKey of 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The InChIKey is FIIAZFFBEAIFFO-JJBDVZBZSA-N. The full InChI is InChI=1S/C40H51N9O5/c1-2-5-34(38(52)44-25-50)49-39(53)30-9-8-28(18-32(30)40(49)54)47-15-12-27(23-47)22-45-13-10-26(11-14-45)21-46-16-17-48-29(24-46)20-43-37(42)35(48)19-33(41)31-6-3-4-7-36(31)51/h3-4,6-9,18-19,25-27,29,34,41,51H,2,5,10-17,20-24H2,1H3,(H2,42,43)(H,44,50,52)/b35-19+,41-33-.

What are the key properties of 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 737.91 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 163294184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).