2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one

C24H20N6O2 — CID 135351038

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)cn1
InChIInChI=1S/C24H20N6O2/c1-32-22-10-7-16(12-25-22)15-5-6-17-13-29(24(31)19(17)11-15)21-4-2-3-20(27-21)23-28-26-14-30(23)18-8-9-18/h2-7,10-12,14,18H,8-9,13H2,1H3
InChIKeyPRXUIRPLUXUWAB-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.91
Rot. Bonds5

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 135351038) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one
PubChem CID135351038
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)cn1
InChIInChI=1S/C24H20N6O2/c1-32-22-10-7-16(12-25-22)15-5-6-17-13-29(24(31)19(17)11-15)21-4-2-3-20(27-21)23-28-26-14-30(23)18-8-9-18/h2-7,10-12,14,18H,8-9,13H2,1H3
InChIKeyPRXUIRPLUXUWAB-UHFFFAOYSA-N
XLogP3.91
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one (CID 135351038) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one is COc1ccc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)cn1.
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is PRXUIRPLUXUWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-32-22-10-7-16(12-25-22)15-5-6-17-13-29(24(31)19(17)11-15)21-4-2-3-20(27-21)23-28-26-14-30(23)18-8-9-18/h2-7,10-12,14,18H,8-9,13H2,1H3.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 424.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 135351038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).