2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one

C26H24N6O2 — CID 135351065

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1-c1cccnc1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
InChIInChI=1S/C26H24N6O2/c1-16(2)34-23-11-18-14-31(26(33)21(18)12-20(23)17-5-4-10-27-13-17)24-7-3-6-22(29-24)25-30-28-15-32(25)19-8-9-19/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3
InChIKeyKJGPJDDVTJMGEY-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.68
Rot. Bonds6

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 135351065) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one
PubChem CID135351065
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1-c1cccnc1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
InChIInChI=1S/C26H24N6O2/c1-16(2)34-23-11-18-14-31(26(33)21(18)12-20(23)17-5-4-10-27-13-17)24-7-3-6-22(29-24)25-30-28-15-32(25)19-8-9-19/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3
InChIKeyKJGPJDDVTJMGEY-UHFFFAOYSA-N
XLogP4.68
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.68
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]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one (CID 135351065) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1-c1cccnc1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is KJGPJDDVTJMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-16(2)34-23-11-18-14-31(26(33)21(18)12-20(23)17-5-4-10-27-13-17)24-7-3-6-22(29-24)25-30-28-15-32(25)19-8-9-19/h3-7,10-13,15-16,19H,8-9,14H2,1-2H3.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 452.52 g/mol, XLogP of 4.68, 6 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]-5-propan-2-yloxy-6-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 135351065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).