1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide

C30H32N4O3 — CID 26318211

IUPAC1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O
InChIInChI=1S/C30H32N4O3/c1-2-15-31-29(36)26-22-33(21-25-12-7-4-8-13-25)23-27(28(26)35)30(37)34-19-17-32(18-20-34)16-9-14-24-10-5-3-6-11-24/h2-14,22-23H,1,15-21H2,(H,31,36)/b14-9+
InChIKeyVKKXRNFPCISEEB-NTEUORMPSA-N
MW496.61 g/mol
LogP3.28
Rot. Bonds9

About 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide

1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 26318211) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide
PubChem CID26318211
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O
InChIInChI=1S/C30H32N4O3/c1-2-15-31-29(36)26-22-33(21-25-12-7-4-8-13-25)23-27(28(26)35)30(37)34-19-17-32(18-20-34)16-9-14-24-10-5-3-6-11-24/h2-14,22-23H,1,15-21H2,(H,31,36)/b14-9+
InChIKeyVKKXRNFPCISEEB-NTEUORMPSA-N
XLogP3.28
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 42471213
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
1-cyclopentyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
CID 26334451
1-benzyl-3-N-[(5-methylfuran-2-yl)methyl]-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 26397434
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1,3-dimethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrimidine-2,4-dione
CID 84557073
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272208
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 55486029
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-(2-methoxyethyl)-4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71964720
2-oxo-N-(2-phenylethyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108985123

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide?
The IUPAC name of 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide (CID 26318211) is 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide is C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O.
What is the InChIKey of 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide?
The InChIKey is VKKXRNFPCISEEB-NTEUORMPSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-2-15-31-29(36)26-22-33(21-25-12-7-4-8-13-25)23-27(28(26)35)30(37)34-19-17-32(18-20-34)16-9-14-24-10-5-3-6-11-24/h2-14,22-23H,1,15-21H2,(H,31,36)/b14-9+.
What are the key properties of 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide?
1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxo-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 26318211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).