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

C26H28N4O — CID 124993968

IUPAC(3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(Cc2cccc(C)n2)[C@@H](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/t25-/m0/s1
InChIKeyQBNSWWGBYRFIPN-VWLOTQADSA-N
MW412.54 g/mol
LogP3.89
Rot. Bonds7

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

(3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 124993968) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID124993968
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name(3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(Cc2cccc(C)n2)[C@@H](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/t25-/m0/s1
InChIKeyQBNSWWGBYRFIPN-VWLOTQADSA-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'}

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

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Launch Full Analysis

Related Compounds

4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088372
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548354
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088291
(6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92561605
(3R)-1-prop-2-enyl-4-(2-pyridin-3-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125000136
4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230137
(3R)-4-[(2-methoxypyrimidin-5-yl)methyl]-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812050
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
(3S)-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-prop-2-enylpiperazin-2-one
CID 95811768
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 124993968) is (3S)-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 (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-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@@H](Cc2ccc(-c3cccnc3)cc2)C1=O.
What is the InChIKey of (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is QBNSWWGBYRFIPN-VWLOTQADSA-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/t25-/m0/s1.
What are the key properties of (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-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 (3S)-4-[(6-methyl-2-pyridinyl)methyl]-1-prop-2-enyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124993968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).