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

C25H22N6O4 — CID 146559621

IUPAC2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid
SMILESCOc1ncc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O
InChIInChI=1S/C25H22N6O4/c1-14(2)31-13-27-29-22(31)20-5-4-6-21(28-20)30-12-16-8-7-15(9-18(16)24(30)32)17-10-19(25(33)34)23(35-3)26-11-17/h4-11,13-14H,12H2,1-3H3,(H,33,34)
InChIKeyHSMYDIKWICUKSG-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.85
Rot. Bonds6

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

2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid (PubChem CID 146559621) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid
PubChem CID146559621
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid
SMILESCOc1ncc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O
InChIInChI=1S/C25H22N6O4/c1-14(2)31-13-27-29-22(31)20-5-4-6-21(28-20)30-12-16-8-7-15(9-18(16)24(30)32)17-10-19(25(33)34)23(35-3)26-11-17/h4-11,13-14H,12H2,1-3H3,(H,33,34)
InChIKeyHSMYDIKWICUKSG-UHFFFAOYSA-N
XLogP3.85
TPSA123.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid (CID 146559621) is 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid is COc1ncc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is HSMYDIKWICUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-14(2)31-13-27-29-22(31)20-5-4-6-21(28-20)30-12-16-8-7-15(9-18(16)24(30)32)17-10-19(25(33)34)23(35-3)26-11-17/h4-11,13-14H,12H2,1-3H3,(H,33,34).
What are the key properties of 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid?
2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146559621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).