6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

C41H39AlN6O7 — CID 21051656

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (PubChem CID 21051656) has the molecular formula C41H39AlN6O7 and a molecular weight of 754.78 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
• PubChem CID: 21051656
• Molecular Formula: C41H39AlN6O7
• Molecular Weight: 754.78 g/mol
• Exact Mass: 754.27
• IUPAC Name: 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
• SMILES: O=[N+]([O-])c1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12
• InChI: InChI=1S/C23H30N2O.2C9H6N2O3.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*12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,12H;/q;;;+3/p-3
• InChIKey: PWRUQJBCQRPOIZ-UHFFFAOYSA-K
• XLogP: 8.92
• TPSA: 164.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.78
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (CID 21051656) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

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

The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is O=[N+]([O-])c1ccc(O[Al](Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)Oc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12.

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

The InChIKey is PWRUQJBCQRPOIZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H30N2O.2C9H6N2O3.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*12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-5,12H;/q;;;+3/p-3.

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

6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine has a molecular weight of 754.78 g/mol, XLogP of 8.92, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-nitroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is sourced from PubChem (CID 21051656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).