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

C27H29N3O3 — CID 110250479

IUPAC4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccccc1CCC(=O)N1CCN(C)C(=O)C1Cc1cccc(-c2ccncc2)c1
InChIInChI=1S/C27H29N3O3/c1-29-16-17-30(26(31)11-10-22-7-3-4-9-25(22)33-2)24(27(29)32)19-20-6-5-8-23(18-20)21-12-14-28-15-13-21/h3-9,12-15,18,24H,10-11,16-17,19H2,1-2H3
InChIKeyZZEIJXYPFQSGMN-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.60
Rot. Bonds7

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

4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250479) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID110250479
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccccc1CCC(=O)N1CCN(C)C(=O)C1Cc1cccc(-c2ccncc2)c1
InChIInChI=1S/C27H29N3O3/c1-29-16-17-30(26(31)11-10-22-7-3-4-9-25(22)33-2)24(27(29)32)19-20-6-5-8-23(18-20)21-12-14-28-15-13-21/h3-9,12-15,18,24H,10-11,16-17,19H2,1-2H3
InChIKeyZZEIJXYPFQSGMN-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

4-[2-(4-fluorophenyl)acetyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088259
4-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250476
4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250474
1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088273
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812001
2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850480
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
(2R)-1-[3-(2-methoxyphenyl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 95550232
(3R)-1-ethyl-3-[(2-phenylphenyl)methyl]-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 129453365
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 110250479) is 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is COc1ccccc1CCC(=O)N1CCN(C)C(=O)C1Cc1cccc(-c2ccncc2)c1.
What is the InChIKey of 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ZZEIJXYPFQSGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-29-16-17-30(26(31)11-10-22-7-3-4-9-25(22)33-2)24(27(29)32)19-20-6-5-8-23(18-20)21-12-14-28-15-13-21/h3-9,12-15,18,24H,10-11,16-17,19H2,1-2H3.
What are the key properties of 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-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 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).