2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

C20H22N4O4 — CID 8632487

IUPAC2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1
InChIInChI=1S/C20H22N4O4/c1-13(2)8-15-4-6-16(7-5-15)14(3)22-19(25)12-23-11-18(24(27)28)9-17(10-21)20(23)26/h4-7,9,11,13-14H,8,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyCMRYMPDFZZCBRP-AWEZNQCLSA-N
MW382.42 g/mol
LogP2.70
Rot. Bonds7

About 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide

2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (PubChem CID 8632487) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
PubChem CID8632487
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1
InChIInChI=1S/C20H22N4O4/c1-13(2)8-15-4-6-16(7-5-15)14(3)22-19(25)12-23-11-18(24(27)28)9-17(10-21)20(23)26/h4-7,9,11,13-14H,8,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyCMRYMPDFZZCBRP-AWEZNQCLSA-N
XLogP2.70
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 8632461
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8632535
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2R)-pentan-2-yl]acetamide
CID 8632311
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2S)-2-phenylpropyl]acetamide
CID 8632452
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890090
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8632294
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494
N-(2-chlorophenyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8632179
2-(3-cyano-6-oxopyridazin-1-yl)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 138005953
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide (CID 8632487) is 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is CC(C)Cc1ccc([C@H](C)NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1.
What is the InChIKey of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
The InChIKey is CMRYMPDFZZCBRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13(2)8-15-4-6-16(7-5-15)14(3)22-19(25)12-23-11-18(24(27)28)9-17(10-21)20(23)26/h4-7,9,11,13-14H,8,12H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide?
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 8632487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).