1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one

C26H31N3O2 — CID 155371572

IUPAC1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one
SMILESC=C(/C=C\C(=C/C)C1C(C)=C(OC)C(=O)N1c1ccc2nc[nH]c2c1)C1CCCCC1
InChIInChI=1S/C26H31N3O2/c1-5-19(12-11-17(2)20-9-7-6-8-10-20)24-18(3)25(31-4)26(30)29(24)21-13-14-22-23(15-21)28-16-27-22/h5,11-16,20,24H,2,6-10H2,1,3-4H3,(H,27,28)/b12-11-,19-5+
InChIKeyCKVAGNUCADLUJG-BHACTNDNSA-N
MW417.55 g/mol
LogP5.84
Rot. Bonds6

About 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one

1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one (PubChem CID 155371572) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one
PubChem CID155371572
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one
SMILESC=C(/C=C\C(=C/C)C1C(C)=C(OC)C(=O)N1c1ccc2nc[nH]c2c1)C1CCCCC1
InChIInChI=1S/C26H31N3O2/c1-5-19(12-11-17(2)20-9-7-6-8-10-20)24-18(3)25(31-4)26(30)29(24)21-13-14-22-23(15-21)28-16-27-22/h5,11-16,20,24H,2,6-10H2,1,3-4H3,(H,27,28)/b12-11-,19-5+
InChIKeyCKVAGNUCADLUJG-BHACTNDNSA-N
XLogP5.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
CID 53379985
1-(3H-benzimidazol-5-yl)imidazolidin-2-one;4-[4-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexyl]morpholine
CID 165099303
1-[1-(3H-benzimidazol-5-yl)-4-hydroxy-2-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-3-yl]-5-methylidene-2H-pyrrol-3-yl]ethanone
CID 118370213
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
CID 58229235
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
1-(3H-benzimidazol-5-yl)-5-(3-hydroxy-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46181495
N-(3H-benzimidazol-5-yl)-N-methylcyclobutanecarboxamide
CID 110869220
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid
CID 154914499
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one (CID 155371572) is 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one is C=C(/C=C\C(=C/C)C1C(C)=C(OC)C(=O)N1c1ccc2nc[nH]c2c1)C1CCCCC1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one?
The InChIKey is CKVAGNUCADLUJG-BHACTNDNSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-5-19(12-11-17(2)20-9-7-6-8-10-20)24-18(3)25(31-4)26(30)29(24)21-13-14-22-23(15-21)28-16-27-22/h5,11-16,20,24H,2,6-10H2,1,3-4H3,(H,27,28)/b12-11-,19-5+.
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one?
1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one has a molecular weight of 417.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2-[(2E,4Z)-6-cyclohexylhepta-2,4,6-trien-3-yl]-4-methoxy-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 155371572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).