2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one

C108H92N20O13 — CID 159360662

About 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one

2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one (PubChem CID 159360662) has the molecular formula C108H92N20O13 and a molecular weight of 1878.05 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one
• PubChem CID: 159360662
• Molecular Formula: C108H92N20O13
• Molecular Weight: 1878.05 g/mol
• Exact Mass: 1876.72
• IUPAC Name: 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one
• SMILES: CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CCO)c(C(=O)O)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CO)c(C(=O)O)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(-c5nn[nH]n5)c4)cc3C2=O)n1
• InChI: InChI=1S/C28H26N4O4.C27H20N4O4.C27H24N4O4.C26H22N8O/c1-17(2)31-12-11-29-26(31)24-4-3-5-25(30-24)32-16-21-9-8-19(14-22(21)27(32)34)20-7-6-18(10-13-33)23(15-20)28(35)36;1-15(2)30-11-10-28-24(30)22-4-3-5-23(29-22)31-14-18-7-6-16(12-20(18)25(31)32)17-8-9-19-21(13-17)27(34)35-26(19)33;1-16(2)30-11-10-28-25(30)23-4-3-5-24(29-23)31-14-19-8-6-17(12-21(19)26(31)33)18-7-9-20(15-32)22(13-18)27(34)35;1-16(2)33-12-11-27-25(33)22-7-4-8-23(28-22)34-15-20-10-9-18(14-21(20)26(34)35)17-5-3-6-19(13-17)24-29-31-32-30-24/h3-9,11-12,14-15,17,33H,10,13,16H2,1-2H3,(H,35,36);3-13,15H,14H2,1-2H3;3-13,16,32H,14-15H2,1-2H3,(H,34,35);3-14,16H,15H2,1-2H3,(H,29,30,31,32)
• InChIKey: LIMNXPWRXDONPW-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 416.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.05
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one?

The IUPAC name of 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one (CID 159360662) is 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CCO)c(C(=O)O)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(CO)c(C(=O)O)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccc(-c5nn[nH]n5)c4)cc3C2=O)n1.

What is the InChIKey of 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one?

The InChIKey is LIMNXPWRXDONPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.C27H20N4O4.C27H24N4O4.C26H22N8O/c1-17(2)31-12-11-29-26(31)24-4-3-5-25(30-24)32-16-21-9-8-19(14-22(21)27(32)34)20-7-6-18(10-13-33)23(15-20)28(35)36;1-15(2)30-11-10-28-24(30)22-4-3-5-23(29-22)31-14-18-7-6-16(12-20(18)25(31)32)17-8-9-19-21(13-17)27(34)35-26(19)33;1-16(2)30-11-10-28-25(30)23-4-3-5-24(29-23)31-14-19-8-6-17(12-21(19)26(31)33)18-7-9-20(15-32)22(13-18)27(34)35;1-16(2)33-12-11-27-25(33)22-7-4-8-23(28-22)34-15-20-10-9-18(14-21(20)26(34)35)17-5-3-6-19(13-17)24-29-31-32-30-24/h3-9,11-12,14-15,17,33H,10,13,16H2,1-2H3,(H,35,36);3-13,15H,14H2,1-2H3;3-13,16,32H,14-15H2,1-2H3,(H,34,35);3-14,16H,15H2,1-2H3,(H,29,30,31,32).

What are the key properties of 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one?

2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 1878.05 g/mol, XLogP of 18.33, 22 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;2-(hydroxymethyl)-5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid;5-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]-2-benzofuran-1,3-dione;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-[3-(2H-tetrazol-5-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 159360662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).