(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one

C26H27N3O3 — CID 95811893

IUPAC(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2ccc(=O)n(C)c2)[C@@H](Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C26H27N3O3/c1-3-28-15-16-29(25(31)21-13-14-24(30)27(2)18-21)23(26(28)32)17-20-11-7-8-12-22(20)19-9-5-4-6-10-19/h4-14,18,23H,3,15-17H2,1-2H3/t23-/m0/s1
InChIKeyDVLTUOKWVJCXQR-QHCPKHFHSA-N
MW429.52 g/mol
LogP2.97
Rot. Bonds5

About (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one

(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one (PubChem CID 95811893) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
PubChem CID95811893
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2ccc(=O)n(C)c2)[C@@H](Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C26H27N3O3/c1-3-28-15-16-29(25(31)21-13-14-24(30)27(2)18-21)23(26(28)32)17-20-11-7-8-12-22(20)19-9-5-4-6-10-19/h4-14,18,23H,3,15-17H2,1-2H3/t23-/m0/s1
InChIKeyDVLTUOKWVJCXQR-QHCPKHFHSA-N
XLogP2.97
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)piperazin-2-one
CID 110088248
(3R)-1-methyl-4-(1-methylbenzimidazole-5-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811889
(3R)-1-ethyl-3-[(2-phenylphenyl)methyl]-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 129453365
(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811633
(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811813
N-[2-[4-ethyl-2-[[2-(3-methylphenyl)phenyl]methyl]-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide
CID 110250454
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
CID 129458255
(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 129455424
4-(5-methylthiophene-2-carbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250410
4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250406
(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811815
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]piperazin-2-one
CID 125011408

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one (CID 95811893) is (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)c2ccc(=O)n(C)c2)[C@@H](Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is DVLTUOKWVJCXQR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-28-15-16-29(25(31)21-13-14-24(30)27(2)18-21)23(26(28)32)17-20-11-7-8-12-22(20)19-9-5-4-6-10-19/h4-14,18,23H,3,15-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one?
(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 429.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).