1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide

C29H27N9O2 — CID 98295616

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 98295616) has the molecular formula C29H27N9O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 98295616
• Molecular Formula: C29H27N9O2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H27N9O2/c1-19(20-13-15-22(16-14-20)21-8-3-2-4-9-21)31-33-29(39)26-25(38(36-32-26)28-27(30)34-40-35-28)18-37-17-7-11-23-10-5-6-12-24(23)37/h2-6,8-10,12-16H,7,11,17-18H2,1H3,(H2,30,34)(H,33,39)/b31-19+
• InChIKey: RJHCFPPRURMGRS-ZCTHSVRISA-N
• XLogP: 4.01
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide (CID 98295616) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide is C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide?

The InChIKey is RJHCFPPRURMGRS-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H27N9O2/c1-19(20-13-15-22(16-14-20)21-8-3-2-4-9-21)31-33-29(39)26-25(38(36-32-26)28-27(30)34-40-35-28)18-37-17-7-11-23-10-5-6-12-24(23)37/h2-6,8-10,12-16H,7,11,17-18H2,1H3,(H2,30,34)(H,33,39)/b31-19+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 98295616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).