1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione

C21H23N3O3 — CID 166103469

IUPAC1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2ccccc2)[n+]([O-])c1
InChIInChI=1S/C21H23N3O3/c25-20-21(26)23(18-8-4-5-9-18)13-12-22(20)14-16-10-11-19(24(27)15-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,15,18H,4-5,8-9,12-14H2
InChIKeySRJRIKBDSICIIQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.10
Rot. Bonds4

About 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione

1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione (PubChem CID 166103469) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione
PubChem CID166103469
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2ccccc2)[n+]([O-])c1
InChIInChI=1S/C21H23N3O3/c25-20-21(26)23(18-8-4-5-9-18)13-12-22(20)14-16-10-11-19(24(27)15-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,15,18H,4-5,8-9,12-14H2
InChIKeySRJRIKBDSICIIQ-UHFFFAOYSA-N
XLogP2.10
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]piperazine-2,3-dione
CID 166103881
1-cyclopentyl-4-[(3-fluoro-5-phenyl-2-pyridinyl)methyl]piperazine-2,3-dione
CID 166103593
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 20930287
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
CID 53135499
1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
CID 166103727
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851
1-(3-phenylcyclobutyl)-4-[(6-phenyl-3-pyridinyl)methyl]piperazine-2,3-dione
CID 166103628
1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53084948
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 95092853
1-cyclobutyl-4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
CID 166103626
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53004248

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione (CID 166103469) is 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2ccccc2)[n+]([O-])c1.
What is the InChIKey of 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione?
The InChIKey is SRJRIKBDSICIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20-21(26)23(18-8-4-5-9-18)13-12-22(20)14-16-10-11-19(24(27)15-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,15,18H,4-5,8-9,12-14H2.
What are the key properties of 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione?
1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione has a molecular weight of 365.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[(1-oxido-6-phenylpyridin-1-ium-3-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).