1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

C26H26N4O2 — CID 110088273

IUPAC1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)Cc2ccccn2)C(Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C26H26N4O2/c1-2-14-29-15-16-30(25(31)19-23-8-3-4-11-28-23)24(26(29)32)18-20-6-5-7-22(17-20)21-9-12-27-13-10-21/h2-13,17,24H,1,14-16,18-19H2
InChIKeyNQMVDRKGQAYUSE-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.15
Rot. Bonds7

About 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 110088273) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID110088273
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)Cc2ccccn2)C(Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C26H26N4O2/c1-2-14-29-15-16-30(25(31)19-23-8-3-4-11-28-23)24(26(29)32)18-20-6-5-7-22(17-20)21-9-12-27-13-10-21/h2-13,17,24H,1,14-16,18-19H2
InChIKeyNQMVDRKGQAYUSE-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-prop-2-enyl-4-(2-pyridin-3-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125000136
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088291
4-[2-(4-fluorophenyl)acetyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088259
(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124968372
(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811993
4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250479
(3S)-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-prop-2-enylpiperazin-2-one
CID 95811768
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 95812106

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 110088273) is 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)Cc2ccccn2)C(Cc2cccc(-c3ccncc3)c2)C1=O.
What is the InChIKey of 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is NQMVDRKGQAYUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-2-14-29-15-16-30(25(31)19-23-8-3-4-11-28-23)24(26(29)32)18-20-6-5-7-22(17-20)21-9-12-27-13-10-21/h2-13,17,24H,1,14-16,18-19H2.
What are the key properties of 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 426.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110088273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).