6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

C39H39AlN6O3 — CID 21051671

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (PubChem CID 21051671) has the molecular formula C39H39AlN6O3 and a molecular weight of 666.76 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
• PubChem CID: 21051671
• Molecular Formula: C39H39AlN6O3
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.29
• IUPAC Name: 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
• SMILES: C1=CC2CC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3nccnc23)Oc2cccc3nccnc23)c2ncccc12
• InChI: InChI=1S/C23H30N2O.2C8H6N2O.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*11-7-3-1-2-6-8(7)10-5-4-9-6;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,11H;/q;;;+3/p-3
• InChIKey: WUGGRKDSBMSHJY-UHFFFAOYSA-K
• XLogP: 7.90
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (CID 21051671) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is C1=CC2CC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3nccnc23)Oc2cccc3nccnc23)c2ncccc12.

What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

The InChIKey is WUGGRKDSBMSHJY-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H30N2O.2C8H6N2O.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*11-7-3-1-2-6-8(7)10-5-4-9-6;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,11H;/q;;;+3/p-3.

What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine has a molecular weight of 666.76 g/mol, XLogP of 7.90, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinoxalin-5-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is sourced from PubChem (CID 21051671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).