[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate

C27H30N10O4 — CID 6242511

About [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate

[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate (PubChem CID 6242511) has the molecular formula C27H30N10O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate.

Molecular Properties

• Compound Name: [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate
• PubChem CID: 6242511
• Molecular Formula: C27H30N10O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate
• SMILES: CCN(CC)C(=O)Oc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc1
• InChI: InChI=1S/C27H30N10O4/c1-3-35(4-2)27(39)40-20-13-11-18(12-14-20)16-29-31-26(38)23-22(37(34-30-23)25-24(28)32-41-33-25)17-36-15-7-9-19-8-5-6-10-21(19)36/h5-6,8,10-14,16H,3-4,7,9,15,17H2,1-2H3,(H2,28,32)(H,31,38)/b29-16-
• InChIKey: ZUUXABNCTZTHQC-MWLSYYOVSA-N
• XLogP: 2.79
• TPSA: 169.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	2.79
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 [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate?

The IUPAC name of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate (CID 6242511) is [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate.

What is the SMILES notation for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate?

The canonical SMILES for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc1.

What is the InChIKey of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate?

The InChIKey is ZUUXABNCTZTHQC-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H30N10O4/c1-3-35(4-2)27(39)40-20-13-11-18(12-14-20)16-29-31-26(38)23-22(37(34-30-23)25-24(28)32-41-33-25)17-36-15-7-9-19-8-5-6-10-21(19)36/h5-6,8,10-14,16H,3-4,7,9,15,17H2,1-2H3,(H2,28,32)(H,31,38)/b29-16-.

What are the key properties of [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate?

[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate has a molecular weight of 558.60 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 6242511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).