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

C27H25N5O4 — CID 146559599

IUPAC2-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCOc1c(C)cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O
InChIInChI=1S/C27H25N5O4/c1-15(2)32-14-28-30-25(32)22-6-5-7-23(29-22)31-13-18-9-8-17(11-20(18)26(31)33)19-10-16(3)24(36-4)21(12-19)27(34)35/h5-12,14-15H,13H2,1-4H3,(H,34,35)
InChIKeyWFCNSWQYORCAIH-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.76
Rot. Bonds6

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

2-methoxy-3-methyl-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 146559599) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-methoxy-3-methyl-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-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559599
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name2-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCOc1c(C)cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O
InChIInChI=1S/C27H25N5O4/c1-15(2)32-14-28-30-25(32)22-6-5-7-23(29-22)31-13-18-9-8-17(11-20(18)26(31)33)19-10-16(3)24(36-4)21(12-19)27(34)35/h5-12,14-15H,13H2,1-4H3,(H,34,35)
InChIKeyWFCNSWQYORCAIH-UHFFFAOYSA-N
XLogP4.76
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-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-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559599) is 2-methoxy-3-methyl-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-methoxy-3-methyl-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-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is COc1c(C)cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O.
What is the InChIKey of 2-methoxy-3-methyl-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 WFCNSWQYORCAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-15(2)32-14-28-30-25(32)22-6-5-7-23(29-22)31-13-18-9-8-17(11-20(18)26(31)33)19-10-16(3)24(36-4)21(12-19)27(34)35/h5-12,14-15H,13H2,1-4H3,(H,34,35).
What are the key properties of 2-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
2-methoxy-3-methyl-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 483.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-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 146559599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).