2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

C26H23N5O4 — CID 146559644

IUPAC2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(CO)c(C(=O)O)c4)cc3C2=O)n1
InChIInChI=1S/C26H23N5O4/c1-15(2)31-14-27-29-24(31)22-4-3-5-23(28-22)30-12-18-8-6-16(10-20(18)25(30)33)17-7-9-19(13-32)21(11-17)26(34)35/h3-11,14-15,32H,12-13H2,1-2H3,(H,34,35)
InChIKeyDMRZMTAXMZIMCU-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.94
Rot. Bonds6

About 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559644) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559644
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(CO)c(C(=O)O)c4)cc3C2=O)n1
InChIInChI=1S/C26H23N5O4/c1-15(2)31-14-27-29-24(31)22-4-3-5-23(28-22)30-12-18-8-6-16(10-20(18)25(30)33)17-7-9-19(13-32)21(11-17)26(34)35/h3-11,14-15,32H,12-13H2,1-2H3,(H,34,35)
InChIKeyDMRZMTAXMZIMCU-UHFFFAOYSA-N
XLogP3.94
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559644) is 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(CO)c(C(=O)O)c4)cc3C2=O)n1.
What is the InChIKey of 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The InChIKey is DMRZMTAXMZIMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-15(2)31-14-27-29-24(31)22-4-3-5-23(28-22)30-12-18-8-6-16(10-20(18)25(30)33)17-7-9-19(13-32)21(11-17)26(34)35/h3-11,14-15,32H,12-13H2,1-2H3,(H,34,35).
What are the key properties of 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 469.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 146559644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).