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

C24H29N3O2 — CID 95812055

IUPAC(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)CC(C)C)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C24H29N3O2/c1-4-11-26-12-13-27(23(28)14-18(2)3)22(24(26)29)16-19-7-5-8-20(15-19)21-9-6-10-25-17-21/h4-10,15,17-18,22H,1,11-14,16H2,2-3H3/t22-/m1/s1
InChIKeyDDOUWNJDFOQTOG-JOCHJYFZSA-N
MW391.52 g/mol
LogP3.56
Rot. Bonds7

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

(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 95812055) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID95812055
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)CC(C)C)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C24H29N3O2/c1-4-11-26-12-13-27(23(28)14-18(2)3)22(24(26)29)16-19-7-5-8-20(15-19)21-9-6-10-25-17-21/h4-10,15,17-18,22H,1,11-14,16H2,2-3H3/t22-/m1/s1
InChIKeyDDOUWNJDFOQTOG-JOCHJYFZSA-N
XLogP3.56
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.56
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-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 95812055) is (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)CC(C)C)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O.
What is the InChIKey of (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is DDOUWNJDFOQTOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-4-11-26-12-13-27(23(28)14-18(2)3)22(24(26)29)16-19-7-5-8-20(15-19)21-9-6-10-25-17-21/h4-10,15,17-18,22H,1,11-14,16H2,2-3H3/t22-/m1/s1.
What are the key properties of (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 391.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).