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

C26H23N9O3 — CID 135678724

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide (PubChem CID 135678724) has the molecular formula C26H23N9O3 and a molecular weight of 509.53 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)-(2-hydroxynaphthalen-1-yl)methylideneamino]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)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 135678724
• Molecular Formula: C26H23N9O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c1CN1CCCc2ccccc21
• InChI: InChI=1S/C26H23N9O3/c27-24-25(32-38-31-24)35-21(15-34-13-5-8-17-7-2-4-10-20(17)34)23(29-33-35)26(37)30-28-14-19-18-9-3-1-6-16(18)11-12-22(19)36/h1-4,6-7,9-12,14,36H,5,8,13,15H2,(H2,27,31)(H,30,37)/b28-14+
• InChIKey: AYPZXEBTHXZDQQ-CCVNUDIWSA-N
• XLogP: 2.81
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxynaphthalen-1-yl)methylideneamino]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)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide (CID 135678724) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]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)-(2-hydroxynaphthalen-1-yl)methylideneamino]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)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c1CN1CCCc2ccccc21.

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

The InChIKey is AYPZXEBTHXZDQQ-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H23N9O3/c27-24-25(32-38-31-24)35-21(15-34-13-5-8-17-7-2-4-10-20(17)34)23(29-33-35)26(37)30-28-14-19-18-9-3-1-6-16(18)11-12-22(19)36/h1-4,6-7,9-12,14,36H,5,8,13,15H2,(H2,27,31)(H,30,37)/b28-14+.

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)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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)-(2-hydroxynaphthalen-1-yl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 135678724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).