N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide

C22H20N6O3 — CID 153483974

IUPACN-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2ccc3ccccn23)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C22H20N6O3/c1-14-25-13-18(28(14)19-7-2-4-10-24-19)22(31)26-17(20(29)21(23)30)12-16-9-8-15-6-3-5-11-27(15)16/h2-11,13,17H,12H2,1H3,(H2,23,30)(H,26,31)
InChIKeyBJYLWIYPOWJIMY-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.22
Rot. Bonds7

About N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide

N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide (PubChem CID 153483974) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
PubChem CID153483974
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2ccc3ccccn23)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C22H20N6O3/c1-14-25-13-18(28(14)19-7-2-4-10-24-19)22(31)26-17(20(29)21(23)30)12-16-9-8-15-6-3-5-11-27(15)16/h2-11,13,17H,12H2,1H3,(H2,23,30)(H,26,31)
InChIKeyBJYLWIYPOWJIMY-UHFFFAOYSA-N
XLogP1.22
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-pyrrol-1-ylbutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 148718501
N-(4-amino-1-furo[2,3-b]pyridin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385659
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385785
N-[1-amino-5-(furan-3-yl)-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385833
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385922
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
CID 153484149
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
CID 149276444
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-3-(1H-pyrrol-2-yl)imidazole-4-carboxamide
CID 153386249
N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide
CID 153385382
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
CID 153386001
N-[1-amino-5-[7-[[5-(1-benzofuran-3-yl)-3-[(2-methyl-3-pyridin-2-ylimidazole-4-carbonyl)amino]-2-oxopentanoyl]amino]-1H-indol-3-yl]-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385342
N-[4-amino-3,4-dioxo-1-(1,3-thiazol-2-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386185

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The IUPAC name of N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide (CID 153483974) is N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide is Cc1ncc(C(=O)NC(Cc2ccc3ccccn23)C(=O)C(N)=O)n1-c1ccccn1.
What is the InChIKey of N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The InChIKey is BJYLWIYPOWJIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-14-25-13-18(28(14)19-7-2-4-10-24-19)22(31)26-17(20(29)21(23)30)12-16-9-8-15-6-3-5-11-27(15)16/h2-11,13,17H,12H2,1H3,(H2,23,30)(H,26,31).
What are the key properties of N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 153483974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).