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

C25H24N4O2 — CID 124981099

IUPAC(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)c2ccncc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C25H24N4O2/c1-2-14-28-15-16-29(24(30)21-8-12-27-13-9-21)23(25(28)31)18-19-4-3-5-22(17-19)20-6-10-26-11-7-20/h2-13,17,23H,1,14-16,18H2/t23-/m0/s1
InChIKeyMNTZUUJMMHJZAD-QHCPKHFHSA-N
MW412.49 g/mol
LogP3.23
Rot. Bonds6

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

(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 124981099) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID124981099
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)c2ccncc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O
InChIInChI=1S/C25H24N4O2/c1-2-14-28-15-16-29(24(30)21-8-12-27-13-9-21)23(25(28)31)18-19-4-3-5-22(17-19)20-6-10-26-11-7-20/h2-13,17,23H,1,14-16,18H2/t23-/m0/s1
InChIKeyMNTZUUJMMHJZAD-QHCPKHFHSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.23
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 (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 124981099) is (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)c2ccncc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O.
What is the InChIKey of (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is MNTZUUJMMHJZAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-14-28-15-16-29(24(30)21-8-12-27-13-9-21)23(25(28)31)18-19-4-3-5-22(17-19)20-6-10-26-11-7-20/h2-13,17,23H,1,14-16,18H2/t23-/m0/s1.
What are the key properties of (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 412.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124981099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).