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

C26H24N6O4 — CID 146559624

IUPAC4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCOc1cc(N)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O
InChIInChI=1S/C26H24N6O4/c1-14(2)32-13-28-30-24(32)21-5-4-6-23(29-21)31-12-16-8-7-15(9-18(16)25(31)33)17-10-19(26(34)35)22(36-3)11-20(17)27/h4-11,13-14H,12,27H2,1-3H3,(H,34,35)
InChIKeyLOQLEZAHZJTBHO-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.04
Rot. Bonds6

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

4-amino-2-methoxy-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 146559624) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-amino-2-methoxy-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 Name4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559624
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Name4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCOc1cc(N)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O
InChIInChI=1S/C26H24N6O4/c1-14(2)32-13-28-30-24(32)21-5-4-6-23(29-21)31-12-16-8-7-15(9-18(16)25(31)33)17-10-19(26(34)35)22(36-3)11-20(17)27/h4-11,13-14H,12,27H2,1-3H3,(H,34,35)
InChIKeyLOQLEZAHZJTBHO-UHFFFAOYSA-N
XLogP4.04
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methoxy-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 4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559624) is 4-amino-2-methoxy-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 4-amino-2-methoxy-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 4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is COc1cc(N)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)cc1C(=O)O.
What is the InChIKey of 4-amino-2-methoxy-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 LOQLEZAHZJTBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-14(2)32-13-28-30-24(32)21-5-4-6-23(29-21)31-12-16-8-7-15(9-18(16)25(31)33)17-10-19(26(34)35)22(36-3)11-20(17)27/h4-11,13-14H,12,27H2,1-3H3,(H,34,35).
What are the key properties of 4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
4-amino-2-methoxy-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 484.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methoxy-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 146559624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).