(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide

C22H18ClN3O5 — CID 41201131

IUPAC(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O
InChIInChI=1S/C22H18ClN3O5/c1-24(13-15-6-3-2-4-7-15)22(29)20(25-14-17(23)10-11-19(25)27)21(28)16-8-5-9-18(12-16)26(30)31/h2-12,14,20H,13H2,1H3/t20-/m0/s1
InChIKeyKABZUTSYDRAZOM-FQEVSTJZSA-N
MW439.86 g/mol
LogP3.49
Rot. Bonds7

About (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide

(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide (PubChem CID 41201131) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide
PubChem CID41201131
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O
InChIInChI=1S/C22H18ClN3O5/c1-24(13-15-6-3-2-4-7-15)22(29)20(25-14-17(23)10-11-19(25)27)21(28)16-8-5-9-18(12-16)26(30)31/h2-12,14,20H,13H2,1H3/t20-/m0/s1
InChIKeyKABZUTSYDRAZOM-FQEVSTJZSA-N
XLogP3.49
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.49
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

(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-N-cyclohexyl-3-(3-nitrophenyl)-3-oxopropanamide
CID 7279155
N-benzyl-3-(2,4-dichlorophenyl)-N-methyl-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 3963036
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 3920071
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione
CID 4118063
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
2,4-dichloro-5-fluoro-N-methyl-N-[(3-nitrophenyl)methyl]benzamide
CID 46404947
N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
CID 2238324
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide?
The IUPAC name of (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide (CID 41201131) is (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide is CN(Cc1ccccc1)C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O.
What is the InChIKey of (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide?
The InChIKey is KABZUTSYDRAZOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-24(13-15-6-3-2-4-7-15)22(29)20(25-14-17(23)10-11-19(25)27)21(28)16-8-5-9-18(12-16)26(30)31/h2-12,14,20H,13H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide?
(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide has a molecular weight of 439.86 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 41201131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).