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

C40H51N9O5 — CID 163294054

IUPAC2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C(/C=C1\C(N)=NCC2CN(CCN3CCC(N4CCC(c5ccc6c(c5)C(=O)N(C(CCC=O)C(=O)NC)C6=O)CC4)C3)CCN12)c1ccccc1O
InChIInChI=1S/C40H51N9O5/c1-43-38(52)34(6-4-20-50)49-39(53)30-9-8-27(21-32(30)40(49)54)26-10-14-47(15-11-26)28-12-13-45(24-28)16-17-46-18-19-48-29(25-46)23-44-37(42)35(48)22-33(41)31-5-2-3-7-36(31)51/h2-3,5,7-9,20-22,26,28-29,34,41,51H,4,6,10-19,23-25H2,1H3,(H2,42,44)(H,43,52)/b35-22+,41-33-
InChIKeyZBCWUXUKOKGRMM-CRSZUGBRSA-N
MW737.91 g/mol
LogP1.64
Rot. Bonds12

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

2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 163294054) has the molecular formula C40H51N9O5 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID163294054
Molecular FormulaC40H51N9O5
Molecular Weight737.91 g/mol
Exact Mass737.40
IUPAC Name2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C(/C=C1\C(N)=NCC2CN(CCN3CCC(N4CCC(c5ccc6c(c5)C(=O)N(C(CCC=O)C(=O)NC)C6=O)CC4)C3)CCN12)c1ccccc1O
InChIInChI=1S/C40H51N9O5/c1-43-38(52)34(6-4-20-50)49-39(53)30-9-8-27(21-32(30)40(49)54)26-10-14-47(15-11-26)28-12-13-45(24-28)16-17-46-18-19-48-29(25-46)23-44-37(42)35(48)22-33(41)31-5-2-3-7-36(31)51/h2-3,5,7-9,20-22,26,28-29,34,41,51H,4,6,10-19,23-25H2,1H3,(H2,42,44)(H,43,52)/b35-22+,41-33-
InChIKeyZBCWUXUKOKGRMM-CRSZUGBRSA-N
XLogP1.64
TPSA178.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 163294054) is 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is [H]/N=C(/C=C1\C(N)=NCC2CN(CCN3CCC(N4CCC(c5ccc6c(c5)C(=O)N(C(CCC=O)C(=O)NC)C6=O)CC4)C3)CCN12)c1ccccc1O.
What is the InChIKey of 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is ZBCWUXUKOKGRMM-CRSZUGBRSA-N. The full InChI is InChI=1S/C40H51N9O5/c1-43-38(52)34(6-4-20-50)49-39(53)30-9-8-27(21-32(30)40(49)54)26-10-14-47(15-11-26)28-12-13-45(24-28)16-17-46-18-19-48-29(25-46)23-44-37(42)35(48)22-33(41)31-5-2-3-7-36(31)51/h2-3,5,7-9,20-22,26,28-29,34,41,51H,4,6,10-19,23-25H2,1H3,(H2,42,44)(H,43,52)/b35-22+,41-33-.
What are the key properties of 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 737.91 g/mol, XLogP of 1.64, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[1-[2-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]ethyl]pyrrolidin-3-yl]piperidin-4-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 163294054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).