3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide

C26H38N4O5 — CID 172604706

IUPAC3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide
SMILESC=CC1=C(/C(=C\C)N2CCN(C(=O)C3CCCCC3)CC2)C(=O)NC1=O.CNC(=O)CCCC=O
InChIInChI=1S/C20H27N3O3.C6H11NO2/c1-3-15-17(19(25)21-18(15)24)16(4-2)22-10-12-23(13-11-22)20(26)14-8-6-5-7-9-14;1-7-6(9)4-2-3-5-8/h3-4,14H,1,5-13H2,2H3,(H,21,24,25);5H,2-4H2,1H3,(H,7,9)/b16-4+;
InChIKeyCHVJOVCNQXHNHY-CQCNNJTASA-N
MW486.61 g/mol
LogP1.86
Rot. Bonds8

About 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide

3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide (PubChem CID 172604706) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide
PubChem CID172604706
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide
SMILESC=CC1=C(/C(=C\C)N2CCN(C(=O)C3CCCCC3)CC2)C(=O)NC1=O.CNC(=O)CCCC=O
InChIInChI=1S/C20H27N3O3.C6H11NO2/c1-3-15-17(19(25)21-18(15)24)16(4-2)22-10-12-23(13-11-22)20(26)14-8-6-5-7-9-14;1-7-6(9)4-2-3-5-8/h3-4,14H,1,5-13H2,2H3,(H,21,24,25);5H,2-4H2,1H3,(H,7,9)/b16-4+;
InChIKeyCHVJOVCNQXHNHY-CQCNNJTASA-N
XLogP1.86
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide?
The IUPAC name of 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide (CID 172604706) is 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide.
What is the SMILES notation for 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide?
The canonical SMILES for 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide is C=CC1=C(/C(=C\C)N2CCN(C(=O)C3CCCCC3)CC2)C(=O)NC1=O.CNC(=O)CCCC=O.
What is the InChIKey of 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide?
The InChIKey is CHVJOVCNQXHNHY-CQCNNJTASA-N. The full InChI is InChI=1S/C20H27N3O3.C6H11NO2/c1-3-15-17(19(25)21-18(15)24)16(4-2)22-10-12-23(13-11-22)20(26)14-8-6-5-7-9-14;1-7-6(9)4-2-3-5-8/h3-4,14H,1,5-13H2,2H3,(H,21,24,25);5H,2-4H2,1H3,(H,7,9)/b16-4+;.
What are the key properties of 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide?
3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide has a molecular weight of 486.61 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[4-(cyclohexanecarbonyl)piperazin-1-yl]prop-1-enyl]-4-ethenylpyrrole-2,5-dione;N-methyl-5-oxopentanamide is sourced from PubChem (CID 172604706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).