1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C27H29N3O3 — CID 110250573

IUPAC1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cc2cccc(OC)c2)C(Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-3-29-14-15-30(26(31)18-21-6-4-8-24(16-21)33-2)25(27(29)32)17-20-9-11-22(12-10-20)23-7-5-13-28-19-23/h4-13,16,19,25H,3,14-15,17-18H2,1-2H3
InChIKeyVSGUNMSDYYRBHB-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.60
Rot. Bonds7

About 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250573) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID110250573
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cc2cccc(OC)c2)C(Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-3-29-14-15-30(26(31)18-21-6-4-8-24(16-21)33-2)25(27(29)32)17-20-9-11-22(12-10-20)23-7-5-13-28-19-23/h4-13,16,19,25H,3,14-15,17-18H2,1-2H3
InChIKeyVSGUNMSDYYRBHB-UHFFFAOYSA-N
XLogP3.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
CID 95811759
(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
CID 95811765
3-[2-[(2R)-4-ethyl-3-oxo-2-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 125010761
(3S)-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-prop-2-enylpiperazin-2-one
CID 95811768
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
(3R)-1-ethyl-3-[(2-phenylphenyl)methyl]-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 129453365
(3R)-1-prop-2-enyl-4-(2-pyridin-3-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125000136
(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812039
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110250573) is 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)Cc2cccc(OC)c2)C(Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is VSGUNMSDYYRBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-29-14-15-30(26(31)18-21-6-4-8-24(16-21)33-2)25(27(29)32)17-20-9-11-22(12-10-20)23-7-5-13-28-19-23/h4-13,16,19,25H,3,14-15,17-18H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 443.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).