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

C24H27N3O2 — CID 124968372

IUPAC(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)C2CCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C24H27N3O2/c1-2-14-26-15-16-27(23(28)21-4-3-5-21)22(24(26)29)17-18-6-8-19(9-7-18)20-10-12-25-13-11-20/h2,6-13,21-22H,1,3-5,14-17H2/t22-/m1/s1
InChIKeyJAHZCVUYXOZZLM-JOCHJYFZSA-N
MW389.50 g/mol
LogP3.32
Rot. Bonds6

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

(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 124968372) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID124968372
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)C2CCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C24H27N3O2/c1-2-14-26-15-16-27(23(28)21-4-3-5-21)22(24(26)29)17-18-6-8-19(9-7-18)20-10-12-25-13-11-20/h2,6-13,21-22H,1,3-5,14-17H2/t22-/m1/s1
InChIKeyJAHZCVUYXOZZLM-JOCHJYFZSA-N
XLogP3.32
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 124968372) is (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)C2CCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is JAHZCVUYXOZZLM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-2-14-26-15-16-27(23(28)21-4-3-5-21)22(24(26)29)17-18-6-8-19(9-7-18)20-10-12-25-13-11-20/h2,6-13,21-22H,1,3-5,14-17H2/t22-/m1/s1.
What are the key properties of (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124968372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).