N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide

C21H16ClN3O3 — CID 53233277

IUPACN-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(Cl)c1)c1ccccn1
InChIInChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)
InChIKeyLJUABYFUJVRUSJ-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.30
Rot. Bonds3

About N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide

N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide (PubChem CID 53233277) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide
PubChem CID53233277
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC NameN-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(Cl)c1)c1ccccn1
InChIInChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)
InChIKeyLJUABYFUJVRUSJ-UHFFFAOYSA-N
XLogP3.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)phenyl]pyridine-2-carboxamide
CID 45110765
N-[3-chloro-4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)phenyl]pyridine-2-carboxamide;hydrochloride
CID 56649211
N-[3-chloro-4-(4-cyclohexyl-2,5-dioxoimidazolidin-1-yl)phenyl]pyridine-2-carboxamide
CID 67060315
N-[3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]pyridine-2-carboxamide
CID 45110764
N-[3-chloro-4-(2,10-dioxo-1,3-diazecan-1-yl)phenyl]pyridine-2-carboxamide
CID 123639500
N-[3-chloro-4-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)phenyl]pyridine-2-carboxamide;N-[3-chloro-4-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)phenyl]pyridine-2-carboxamide
CID 162247668
(1R,2R,6S,7R)-4-[3-chloro-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98407941
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
N-(3,5-dichloro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 82884387
(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98477082
N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide
CID 123642268
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide (CID 53233277) is N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(Cl)c1)c1ccccn1.
What is the InChIKey of N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is LJUABYFUJVRUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26).
What are the key properties of N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide?
N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 53233277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).