2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid

C120H114N18O12 — CID 157280733

About 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid

2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid (PubChem CID 157280733) has the molecular formula C120H114N18O12 and a molecular weight of 2000.35 g/mol. Its IUPAC name is 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid
• PubChem CID: 157280733
• Molecular Formula: C120H114N18O12
• Molecular Weight: 2000.35 g/mol
• Exact Mass: 1998.89
• IUPAC Name: 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid
• SMILES: CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4C#N)cc3C2=O)n1.Cc1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)ccc1C(C)(C)C(=O)O.Cc1cc(C(C)(C)C(=O)O)ccc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nccn3C(C)C)n1)C2.[C-]#[N+]c1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)ccc1C(C)(C)C(=O)O
• InChI: InChI=1S/2C30H27N5O3.2C30H30N4O3/c1-18(2)34-14-13-32-27(34)24-7-6-8-26(33-24)35-17-21-10-9-19(15-22(21)28(35)36)20-11-12-23(25(16-20)31-5)30(3,4)29(37)38;1-18(2)34-13-12-32-27(34)25-6-5-7-26(33-25)35-17-20-9-8-19(15-24(20)28(35)36)23-11-10-22(14-21(23)16-31)30(3,4)29(37)38;1-18(2)33-14-13-31-27(33)25-7-6-8-26(32-25)34-17-22-10-9-21(16-23(22)28(34)35)20-11-12-24(19(3)15-20)30(4,5)29(36)37;1-18(2)33-14-13-31-27(33)25-7-6-8-26(32-25)34-17-21-10-9-20(16-24(21)28(34)35)23-12-11-22(15-19(23)3)30(4,5)29(36)37/h6-16,18H,17H2,1-4H3,(H,37,38);5-15,18H,17H2,1-4H3,(H,37,38);2*6-16,18H,17H2,1-5H3,(H,36,37)
• InChIKey: AZQDIHHJJQNYQT-UHFFFAOYSA-N
• XLogP: 23.90
• TPSA: 381.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.35
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?

The IUPAC name of 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid (CID 157280733) is 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4C#N)cc3C2=O)n1.Cc1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)ccc1C(C)(C)C(=O)O.Cc1cc(C(C)(C)C(=O)O)ccc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nccn3C(C)C)n1)C2.[C-]#[N+]c1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)ccc1C(C)(C)C(=O)O.

What is the InChIKey of 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?

The InChIKey is AZQDIHHJJQNYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H27N5O3.2C30H30N4O3/c1-18(2)34-14-13-32-27(34)24-7-6-8-26(33-24)35-17-21-10-9-19(15-22(21)28(35)36)20-11-12-23(25(16-20)31-5)30(3,4)29(37)38;1-18(2)34-13-12-32-27(34)25-6-5-7-26(33-25)35-17-20-9-8-19(15-24(20)28(35)36)23-11-10-22(14-21(23)16-31)30(3,4)29(37)38;1-18(2)33-14-13-31-27(33)25-7-6-8-26(32-25)34-17-22-10-9-21(16-23(22)28(34)35)20-11-12-24(19(3)15-20)30(4,5)29(36)37;1-18(2)33-14-13-31-27(33)25-7-6-8-26(32-25)34-17-21-10-9-20(16-24(21)28(34)35)23-12-11-22(15-19(23)3)30(4,5)29(36)37/h6-16,18H,17H2,1-4H3,(H,37,38);5-15,18H,17H2,1-4H3,(H,37,38);2*6-16,18H,17H2,1-5H3,(H,36,37).

What are the key properties of 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid?

2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid has a molecular weight of 2000.35 g/mol, XLogP of 23.90, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid;2-methyl-2-[2-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid;2-methyl-2-[3-methyl-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 157280733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).