2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

C23H21N3O5 — CID 58966048

IUPAC2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILESCC1=C(C(N)=O)C(=O)N(c2ccccc2C(=O)O)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H21N3O5/c1-13-17(12-14-8-10-15(11-9-14)25(2)3)21(28)26(22(29)19(13)20(24)27)18-7-5-4-6-16(18)23(30)31/h4-12H,1-3H3,(H2,24,27)(H,30,31)
InChIKeyKOLYFLVUHBOZGC-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (PubChem CID 58966048) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
PubChem CID58966048
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILESCC1=C(C(N)=O)C(=O)N(c2ccccc2C(=O)O)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H21N3O5/c1-13-17(12-14-8-10-15(11-9-14)25(2)3)21(28)26(22(29)19(13)20(24)27)18-7-5-4-6-16(18)23(30)31/h4-12H,1-3H3,(H2,24,27)(H,30,31)
InChIKeyKOLYFLVUHBOZGC-UHFFFAOYSA-N
XLogP2.21
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The IUPAC name of 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (CID 58966048) is 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The canonical SMILES for 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is CC1=C(C(N)=O)C(=O)N(c2ccccc2C(=O)O)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The InChIKey is KOLYFLVUHBOZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-17(12-14-8-10-15(11-9-14)25(2)3)21(28)26(22(29)19(13)20(24)27)18-7-5-4-6-16(18)23(30)31/h4-12H,1-3H3,(H2,24,27)(H,30,31).
What are the key properties of 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is sourced from PubChem (CID 58966048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).