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

C25H19N7O — CID 135351063

IUPAC6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-n3cnc4ccccc43)ccc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C25H19N7O/c33-25-19-12-18(31-14-26-20-4-1-2-6-22(20)31)9-8-16(19)13-30(25)23-7-3-5-21(28-23)24-29-27-15-32(24)17-10-11-17/h1-9,12,14-15,17H,10-11,13H2
InChIKeyCTAJQZCJTMUUAO-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.17
Rot. Bonds4

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

6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 135351063) has the molecular formula C25H19N7O and a molecular weight of 433.48 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID135351063
Molecular FormulaC25H19N7O
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-n3cnc4ccccc43)ccc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C25H19N7O/c33-25-19-12-18(31-14-26-20-4-1-2-6-22(20)31)9-8-16(19)13-30(25)23-7-3-5-21(28-23)24-29-27-15-32(24)17-10-11-17/h1-9,12,14-15,17H,10-11,13H2
InChIKeyCTAJQZCJTMUUAO-UHFFFAOYSA-N
XLogP4.17
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 135351063) is 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is O=C1c2cc(-n3cnc4ccccc43)ccc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is CTAJQZCJTMUUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O/c33-25-19-12-18(31-14-26-20-4-1-2-6-22(20)31)9-8-16(19)13-30(25)23-7-3-5-21(28-23)24-29-27-15-32(24)17-10-11-17/h1-9,12,14-15,17H,10-11,13H2.
What are the key properties of 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 433.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 135351063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).