(E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one

C59H53AlN4O5 — CID 21051674

About (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one

(E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 21051674) has the molecular formula C59H53AlN4O5 and a molecular weight of 925.08 g/mol. Its IUPAC name is (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one
• PubChem CID: 21051674
• Molecular Formula: C59H53AlN4O5
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.38
• IUPAC Name: (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(O[Al](Oc2ccc(/C=C/C(=O)c3ccccc3)c3cccnc23)Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)c2ncccc12)c1ccccc1
• InChI: InChI=1S/C23H30N2O.2C18H13NO2.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*20-16(14-5-2-1-3-6-14)10-8-13-9-11-17(21)18-15(13)7-4-12-19-18;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-12,21H;/q;;;+3/p-3/b;2*10-8+
• InChIKey: WHEDWRZUMRYVBI-WCDNFCINSA-K
• XLogP: 12.90
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	12.90
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one?

The IUPAC name of (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one (CID 21051674) is (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one?

The canonical SMILES for (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(O[Al](Oc2ccc(/C=C/C(=O)c3ccccc3)c3cccnc23)Oc2ccc(CNCCCCCCC3CC4C=CC3C4)c3cccnc23)c2ncccc12)c1ccccc1.

What is the InChIKey of (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one?

The InChIKey is WHEDWRZUMRYVBI-WCDNFCINSA-K. The full InChI is InChI=1S/C23H30N2O.2C18H13NO2.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*20-16(14-5-2-1-3-6-14)10-8-13-9-11-17(21)18-15(13)7-4-12-19-18;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*1-12,21H;/q;;;+3/p-3/b;2*10-8+;.

What are the key properties of (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one?

(E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 925.08 g/mol, XLogP of 12.90, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[8-[[5-[[6-(2-bicyclo[2.2.1]hept-5-enyl)hexylamino]methyl]quinolin-8-yl]oxy-[5-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-8-yl]oxyalumanyl]oxyquinolin-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 21051674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).