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

C29H26N4O3 — CID 160651334

IUPAC2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C4CC4)n2)C3)cc1
InChIInChI=1S/C29H26N4O3/c1-29(2,28(35)36)21-10-8-18(9-11-21)19-6-7-20-17-33(27(34)23(20)16-19)25-5-3-4-24(31-25)26-30-14-15-32(26)22-12-13-22/h3-11,14-16,22H,12-13,17H2,1-2H3,(H,35,36)
InChIKeyIOOVYGQIJGNLER-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.47
Rot. Bonds6

About 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid

2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 160651334) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
PubChem CID160651334
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C4CC4)n2)C3)cc1
InChIInChI=1S/C29H26N4O3/c1-29(2,28(35)36)21-10-8-18(9-11-21)19-6-7-20-17-33(27(34)23(20)16-19)25-5-3-4-24(31-25)26-30-14-15-32(26)22-12-13-22/h3-11,14-16,22H,12-13,17H2,1-2H3,(H,35,36)
InChIKeyIOOVYGQIJGNLER-UHFFFAOYSA-N
XLogP5.47
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid (CID 160651334) is 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nccn4C4CC4)n2)C3)cc1.
What is the InChIKey of 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is IOOVYGQIJGNLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-29(2,28(35)36)21-10-8-18(9-11-21)19-6-7-20-17-33(27(34)23(20)16-19)25-5-3-4-24(31-25)26-30-14-15-32(26)22-12-13-22/h3-11,14-16,22H,12-13,17H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 478.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-(1-cyclopropylimidazol-2-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 160651334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).