4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H28N4O — CID 110088372

IUPAC4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(Cc2cccc(C)n2)C(Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C26H28N4O/c1-3-14-29-15-16-30(19-24-8-4-6-20(2)28-24)25(26(29)31)17-21-9-11-22(12-10-21)23-7-5-13-27-18-23/h3-13,18,25H,1,14-17,19H2,2H3
InChIKeyQBNSWWGBYRFIPN-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.89
Rot. Bonds7

About 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110088372) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID110088372
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(Cc2cccc(C)n2)C(Cc2ccc(-c3cccnc3)cc2)C1=O
InChIInChI=1S/C26H28N4O/c1-3-14-29-15-16-30(19-24-8-4-6-20(2)28-24)25(26(29)31)17-21-9-11-22(12-10-21)23-7-5-13-27-18-23/h3-13,18,25H,1,14-17,19H2,2H3
InChIKeyQBNSWWGBYRFIPN-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110088372) is 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(Cc2cccc(C)n2)C(Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is QBNSWWGBYRFIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-3-14-29-15-16-30(19-24-8-4-6-20(2)28-24)25(26(29)31)17-21-9-11-22(12-10-21)23-7-5-13-27-18-23/h3-13,18,25H,1,14-17,19H2,2H3.
What are the key properties of 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 412.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110088372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).