1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide

C24H25N9O4 — CID 5166130

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 5166130) has the molecular formula C24H25N9O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 5166130
• Molecular Formula: C24H25N9O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc3C2)cc1OC
• InChI: InChI=1S/C24H25N9O4/c1-35-19-8-7-15(11-20(19)36-2)12-26-28-24(34)21-18(33(31-27-21)23-22(25)29-37-30-23)14-32-10-9-16-5-3-4-6-17(16)13-32/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,25,29)(H,28,34)
• InChIKey: ICVFGVAIRAHIPS-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 5166130) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide is COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc3C2)cc1OC.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is ICVFGVAIRAHIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O4/c1-35-19-8-7-15(11-20(19)36-2)12-26-28-24(34)21-18(33(31-27-21)23-22(25)29-37-30-23)14-32-10-9-16-5-3-4-6-17(16)13-32/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,25,29)(H,28,34).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 5166130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).