[5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone

C29H31N7O3 — CID 66928956

About [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone

[5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone (PubChem CID 66928956) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

• Compound Name: [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
• PubChem CID: 66928956
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
• SMILES: Nc1nc(Nc2ccc(OCCC3NCc4ccccc43)cc2)nn1C(=O)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H31N7O3/c30-28-33-29(34-36(28)27(37)20-5-9-23(10-6-20)35-14-17-38-18-15-35)32-22-7-11-24(12-8-22)39-16-13-26-25-4-2-1-3-21(25)19-31-26/h1-12,26,31H,13-19H2,(H3,30,32,33,34)
• InChIKey: MCNIHHXFAXQFSA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?

The IUPAC name of [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone (CID 66928956) is [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone.

What is the SMILES notation for [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?

The canonical SMILES for [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone is Nc1nc(Nc2ccc(OCCC3NCc4ccccc43)cc2)nn1C(=O)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?

The InChIKey is MCNIHHXFAXQFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c30-28-33-29(34-36(28)27(37)20-5-9-23(10-6-20)35-14-17-38-18-15-35)32-22-7-11-24(12-8-22)39-16-13-26-25-4-2-1-3-21(25)19-31-26/h1-12,26,31H,13-19H2,(H3,30,32,33,34).

What are the key properties of [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?

[5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 525.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 66928956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).