1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione

C20H21N3O5 — CID 51361843

IUPAC1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione
SMILESCC1CCN(C(=O)C(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1
InChIInChI=1S/C20H21N3O5/c1-14-8-11-21(12-9-14)20(26)18(22-10-3-2-7-17(22)24)19(25)15-5-4-6-16(13-15)23(27)28/h2-7,10,13-14,18H,8-9,11-12H2,1H3
InChIKeyTWORBQGRQZPWKN-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.44
Rot. Bonds5

About 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione

1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione (PubChem CID 51361843) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione
PubChem CID51361843
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione
SMILESCC1CCN(C(=O)C(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1
InChIInChI=1S/C20H21N3O5/c1-14-8-11-21(12-9-14)20(26)18(22-10-3-2-7-17(22)24)19(25)15-5-4-6-16(13-15)23(27)28/h2-7,10,13-14,18H,8-9,11-12H2,1H3
InChIKeyTWORBQGRQZPWKN-UHFFFAOYSA-N
XLogP2.44
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)-3-piperidin-1-ylpropane-1,3-dione
CID 3160489
N-cyclopentyl-1-[3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanoyl]piperidine-4-carboxamide
CID 3523746
(2R)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 41165207
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(2-oxo-1-pyridinyl)-3-phenylpropane-1,3-dione
CID 3437654
1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione
CID 4118063
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 3920071
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-N-cyclohexyl-3-(3-nitrophenyl)-3-oxopropanamide
CID 7279155
1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 5044347
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111112812

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione (CID 51361843) is 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione is CC1CCN(C(=O)C(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione?
The InChIKey is TWORBQGRQZPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-14-8-11-21(12-9-14)20(26)18(22-10-3-2-7-17(22)24)19(25)15-5-4-6-16(13-15)23(27)28/h2-7,10,13-14,18H,8-9,11-12H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione?
1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione has a molecular weight of 383.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 51361843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).