4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one

C21H18N6O — CID 57330469

IUPAC4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one
SMILESCn1cc(-c2cccc3c2CN(CCc2ccc4ncccc4n2)C3=O)nn1
InChIInChI=1S/C21H18N6O/c1-26-13-20(24-25-26)15-4-2-5-16-17(15)12-27(21(16)28)11-9-14-7-8-18-19(23-14)6-3-10-22-18/h2-8,10,13H,9,11-12H2,1H3
InChIKeyKPDGTHIFUVPTHH-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.62
Rot. Bonds4

About 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one

4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one (PubChem CID 57330469) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one
PubChem CID57330469
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one
SMILESCn1cc(-c2cccc3c2CN(CCc2ccc4ncccc4n2)C3=O)nn1
InChIInChI=1S/C21H18N6O/c1-26-13-20(24-25-26)15-4-2-5-16-17(15)12-27(21(16)28)11-9-14-7-8-18-19(23-14)6-3-10-22-18/h2-8,10,13H,9,11-12H2,1H3
InChIKeyKPDGTHIFUVPTHH-UHFFFAOYSA-N
XLogP2.62
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one (CID 57330469) is 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one is Cn1cc(-c2cccc3c2CN(CCc2ccc4ncccc4n2)C3=O)nn1.
What is the InChIKey of 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is KPDGTHIFUVPTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-26-13-20(24-25-26)15-4-2-5-16-17(15)12-27(21(16)28)11-9-14-7-8-18-19(23-14)6-3-10-22-18/h2-8,10,13H,9,11-12H2,1H3.
What are the key properties of 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one?
4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 370.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltriazol-4-yl)-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 57330469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).