4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione

C37H34N4O4 — CID 71761432

IUPAC4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione
SMILESO=C(CC(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C37H34N4O4/c42-34(33-24-30(23-28-9-3-1-4-10-28)27-41(36(33)44)26-29-11-5-2-6-12-29)25-35(43)37(45)40-21-19-39(20-22-40)32-15-13-31(14-16-32)38-17-7-8-18-38/h1-18,24,27H,19-23,25-26H2
InChIKeyQVAQHYGNFURGQB-UHFFFAOYSA-N
MW598.70 g/mol
LogP4.77
Rot. Bonds10

About 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione

4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione (PubChem CID 71761432) has the molecular formula C37H34N4O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione.

Molecular Properties

Compound Name4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione
PubChem CID71761432
Molecular FormulaC37H34N4O4
Molecular Weight598.70 g/mol
Exact Mass598.26
IUPAC Name4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione
SMILESO=C(CC(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C37H34N4O4/c42-34(33-24-30(23-28-9-3-1-4-10-28)27-41(36(33)44)26-29-11-5-2-6-12-29)25-35(43)37(45)40-21-19-39(20-22-40)32-15-13-31(14-16-32)38-17-7-8-18-38/h1-18,24,27H,19-23,25-26H2
InChIKeyQVAQHYGNFURGQB-UHFFFAOYSA-N
XLogP4.77
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione
CID 71761535
4-[1-[(3-fluorophenyl)methyl]-2-oxo-5-[(2,3,4-trifluorophenyl)methyl]-3-pyridinyl]-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione
CID 71761383
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione
CID 71761536
1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
CID 123713893
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
CID 71761189
4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione
CID 71761240
(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione
CID 118727331
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
1-benzyl-N-methyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide
CID 126676383
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
CID 91674743
1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 2764352
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione?
The IUPAC name of 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione (CID 71761432) is 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione.
What is the SMILES notation for 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione?
The canonical SMILES for 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione is O=C(CC(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione?
The InChIKey is QVAQHYGNFURGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O4/c42-34(33-24-30(23-28-9-3-1-4-10-28)27-41(36(33)44)26-29-11-5-2-6-12-29)25-35(43)37(45)40-21-19-39(20-22-40)32-15-13-31(14-16-32)38-17-7-8-18-38/h1-18,24,27H,19-23,25-26H2.
What are the key properties of 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione?
4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione has a molecular weight of 598.70 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione is sourced from PubChem (CID 71761432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).