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

C30H27N5O3 — CID 157280735

About 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-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 157280735) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 157280735
• Molecular Formula: C30H27N5O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
• SMILES: [C-]#[N+]c1cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C(C)C)n2)C3)ccc1C(C)(C)C(=O)O
• InChI: InChI=1S/C30H27N5O3/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/h6-16,18H,17H2,1-4H3,(H,37,38)
• InChIKey: NKYYVGHDFREDHM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid (CID 157280735) is 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid is [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-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is NKYYVGHDFREDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/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/h6-16,18H,17H2,1-4H3,(H,37,38).

What are the key properties of 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-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 505.58 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 157280735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).