(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide

C18H17N3O4 — CID 98506760

IUPAC(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
SMILESCOc1cc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc(OC)c1C
InChIInChI=1S/C18H17N3O4/c1-11-14(24-2)8-12(9-15(11)25-3)17(22)13(10-19)18(23)21-16-6-4-5-7-20-16/h4-9,13H,1-3H3,(H,20,21,23)/t13-/m0/s1
InChIKeyAMJQDIDRMPTTPL-ZDUSSCGKSA-N
MW339.35 g/mol
LogP2.37
Rot. Bonds6

About (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide

(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide (PubChem CID 98506760) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
PubChem CID98506760
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
SMILESCOc1cc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc(OC)c1C
InChIInChI=1S/C18H17N3O4/c1-11-14(24-2)8-12(9-15(11)25-3)17(22)13(10-19)18(23)21-16-6-4-5-7-20-16/h4-9,13H,1-3H3,(H,20,21,23)/t13-/m0/s1
InChIKeyAMJQDIDRMPTTPL-ZDUSSCGKSA-N
XLogP2.37
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
CID 98142120
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
(2R)-2-cyano-3-(3-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506749
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 129358332
(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98462414
(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
CID 98506852
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 87023234
4-methoxy-3-methyl-N-pyridin-2-ylbenzamide
CID 110761052
3-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-2-cyano-3-oxo-N-pyridin-2-ylpropanamide
CID 55885114
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
2-methoxy-4,5-dimethyl-N-pyridin-2-ylbenzamide
CID 110761563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide (CID 98506760) is (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide is COc1cc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc(OC)c1C.
What is the InChIKey of (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide?
The InChIKey is AMJQDIDRMPTTPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-14(24-2)8-12(9-15(11)25-3)17(22)13(10-19)18(23)21-16-6-4-5-7-20-16/h4-9,13H,1-3H3,(H,20,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide?
(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide has a molecular weight of 339.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 98506760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).