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

C25H22N6O3 — CID 146559574

IUPAC3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C25H22N6O3/c1-14(2)31-13-27-29-23(31)20-5-4-6-21(28-20)30-12-17-8-7-16(11-19(17)24(30)32)22-15(3)18(25(33)34)9-10-26-22/h4-11,13-14H,12H2,1-3H3,(H,33,34)
InChIKeyMLSHLXPIAVCQDP-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.15
Rot. Bonds5

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

3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid (PubChem CID 146559574) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid
PubChem CID146559574
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C25H22N6O3/c1-14(2)31-13-27-29-23(31)20-5-4-6-21(28-20)30-12-17-8-7-16(11-19(17)24(30)32)22-15(3)18(25(33)34)9-10-26-22/h4-11,13-14H,12H2,1-3H3,(H,33,34)
InChIKeyMLSHLXPIAVCQDP-UHFFFAOYSA-N
XLogP4.15
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid (CID 146559574) is 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid is Cc1c(C(=O)O)ccnc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2.
What is the InChIKey of 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is MLSHLXPIAVCQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-14(2)31-13-27-29-23(31)20-5-4-6-21(28-20)30-12-17-8-7-16(11-19(17)24(30)32)22-15(3)18(25(33)34)9-10-26-22/h4-11,13-14H,12H2,1-3H3,(H,33,34).
What are the key properties of 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146559574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).