2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid

C27H24N4O7 — CID 90747849

About 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid

2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 90747849) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid
• PubChem CID: 90747849
• Molecular Formula: C27H24N4O7
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid
• SMILES: [C-]#[N+]c1c(C)c(C=C=Cc2ccc(N(C)C)cc2OCCC(=O)O)c(=O)n(-c2ncccc2C(=O)O)c1O
• InChI: InChI=1S/C27H24N4O7/c1-16-19(8-5-7-17-10-11-18(30(3)4)15-21(17)38-14-12-22(32)33)25(34)31(26(35)23(16)28-2)24-20(27(36)37)9-6-13-29-24/h6-11,13,15,35H,12,14H2,1,3-4H3,(H,32,33)(H,36,37)
• InChIKey: JGYSIHPDMVLMMM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 146.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid (CID 90747849) is 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid is [C-]#[N+]c1c(C)c(C=C=Cc2ccc(N(C)C)cc2OCCC(=O)O)c(=O)n(-c2ncccc2C(=O)O)c1O.

What is the InChIKey of 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid?

The InChIKey is JGYSIHPDMVLMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O7/c1-16-19(8-5-7-17-10-11-18(30(3)4)15-21(17)38-14-12-22(32)33)25(34)31(26(35)23(16)28-2)24-20(27(36)37)9-6-13-29-24/h6-11,13,15,35H,12,14H2,1,3-4H3,(H,32,33)(H,36,37).

What are the key properties of 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid?

2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 516.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[2-(2-carboxyethoxy)-4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-4-methyl-6-oxo-1-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90747849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).