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

C27H27N3O3 — CID 110075912

IUPAC4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)c2cccc(OC)c2)C(Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C27H27N3O3/c1-3-15-29-16-17-30(26(31)23-5-4-6-24(19-23)33-2)25(27(29)32)18-20-7-9-21(10-8-20)22-11-13-28-14-12-22/h3-14,19,25H,1,15-18H2,2H3
InChIKeyUGMUICQUBSSPBG-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.84
Rot. Bonds7

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

4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 110075912) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID110075912
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)c2cccc(OC)c2)C(Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C27H27N3O3/c1-3-15-29-16-17-30(26(31)23-5-4-6-24(19-23)33-2)25(27(29)32)18-20-7-9-21(10-8-20)22-11-13-28-14-12-22/h3-14,19,25H,1,15-18H2,2H3
InChIKeyUGMUICQUBSSPBG-UHFFFAOYSA-N
XLogP3.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.84
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

(3S)-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-prop-2-enylpiperazin-2-one
CID 95811768
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 129455424
(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124953858
(3R)-1-prop-2-enyl-4-(2-pyridin-3-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125000136
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
CID 95811759
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812001
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088273

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 110075912) is 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)c2cccc(OC)c2)C(Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is UGMUICQUBSSPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-15-29-16-17-30(26(31)23-5-4-6-24(19-23)33-2)25(27(29)32)18-20-7-9-21(10-8-20)22-11-13-28-14-12-22/h3-14,19,25H,1,15-18H2,2H3.
What are the key properties of 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 441.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110075912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).