4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone

C40H30N10O8 — CID 165044789

About 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone

4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone (PubChem CID 165044789) has the molecular formula C40H30N10O8 and a molecular weight of 778.74 g/mol. Its IUPAC name is 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone
• PubChem CID: 165044789
• Molecular Formula: C40H30N10O8
• Molecular Weight: 778.74 g/mol
• Exact Mass: 778.22
• IUPAC Name: 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone
• SMILES: C#Cc1cc(C(=O)N2CCC2)cc(C#C)n1.O=C(O)c1ccc(-n2cc(-c3cc(C(=O)N4CCC4)cc(-c4cn(-c5ccc(C(=O)O)c(O)c5)nn4)n3)nn2)cc1O
• InChI: InChI=1S/C27H20N8O7.C13H10N2O/c36-23-10-15(2-4-17(23)26(39)40)34-12-21(29-31-34)19-8-14(25(38)33-6-1-7-33)9-20(28-19)22-13-35(32-30-22)16-3-5-18(27(41)42)24(37)11-16;1-3-11-8-10(9-12(4-2)14-11)13(16)15-6-5-7-15/h2-5,8-13,36-37H,1,6-7H2,(H,39,40)(H,41,42);1-2,8-9H,5-7H2
• InChIKey: OSHSICPHCHTZRB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 242.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone?

The IUPAC name of 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone (CID 165044789) is 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone.

What is the SMILES notation for 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone?

The canonical SMILES for 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone is C#Cc1cc(C(=O)N2CCC2)cc(C#C)n1.O=C(O)c1ccc(-n2cc(-c3cc(C(=O)N4CCC4)cc(-c4cn(-c5ccc(C(=O)O)c(O)c5)nn4)n3)nn2)cc1O.

What is the InChIKey of 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone?

The InChIKey is OSHSICPHCHTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O7.C13H10N2O/c36-23-10-15(2-4-17(23)26(39)40)34-12-21(29-31-34)19-8-14(25(38)33-6-1-7-33)9-20(28-19)22-13-35(32-30-22)16-3-5-18(27(41)42)24(37)11-16;1-3-11-8-10(9-12(4-2)14-11)13(16)15-6-5-7-15/h2-5,8-13,36-37H,1,6-7H2,(H,39,40)(H,41,42);1-2,8-9H,5-7H2.

What are the key properties of 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone?

4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone has a molecular weight of 778.74 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone is sourced from PubChem (CID 165044789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).