4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

C30H28N8O7 — CID 155446229

About 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 155446229) has the molecular formula C30H28N8O7 and a molecular weight of 612.60 g/mol. Its IUPAC name is 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
• PubChem CID: 155446229
• Molecular Formula: C30H28N8O7
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.21
• IUPAC Name: 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
• SMILES: O=C(NC1CCCCC1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(O)O)c(O)c3)nn2)c1
• InChI: InChI=1S/C30H28N8O7/c39-26-12-18(6-8-20(26)29(42)43)37-14-24(33-35-37)22-10-16(28(41)31-17-4-2-1-3-5-17)11-23(32-22)25-15-38(36-34-25)19-7-9-21(30(44)45)27(40)13-19/h6-15,17,29,39-40,42-43H,1-5H2,(H,31,41)(H,44,45)
• InChIKey: XVCQHMVYKARFKG-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 221.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 155446229) is 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(NC1CCCCC1)c1cc(-c2cn(-c3ccc(C(=O)O)c(O)c3)nn2)nc(-c2cn(-c3ccc(C(O)O)c(O)c3)nn2)c1.

What is the InChIKey of 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

The InChIKey is XVCQHMVYKARFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O7/c39-26-12-18(6-8-20(26)29(42)43)37-14-24(33-35-37)22-10-16(28(41)31-17-4-2-1-3-5-17)11-23(32-22)25-15-38(36-34-25)19-7-9-21(30(44)45)27(40)13-19/h6-15,17,29,39-40,42-43H,1-5H2,(H,31,41)(H,44,45).

What are the key properties of 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?

4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 612.60 g/mol, XLogP of 2.73, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(cyclohexylcarbamoyl)-6-[1-[4-(dihydroxymethyl)-3-hydroxyphenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 155446229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).