1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one

C38H37AlN4O6S — CID 20678156

About 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one

1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one (PubChem CID 20678156) has the molecular formula C38H37AlN4O6S and a molecular weight of 704.78 g/mol. Its IUPAC name is 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one
• PubChem CID: 20678156
• Molecular Formula: C38H37AlN4O6S
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.22
• IUPAC Name: 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one
• SMILES: CCCCCC(=O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)N3CCCCC3)c3cccnc23)c2ncccc12
• InChI: InChI=1S/C15H17NO2.C14H16N2O3S.C9H7NO.Al/c1-2-3-4-7-13(17)11-8-9-14(18)15-12(11)6-5-10-16-15;17-12-6-7-13(11-5-4-8-15-14(11)12)20(18,19)16-9-2-1-3-10-16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-6,8-10,18H,2-4,7H2,1H3;4-8,17H,1-3,9-10H2;1-6,11H;/q;;;+3/p-3
• InChIKey: GWYPXQQOZZUBLR-UHFFFAOYSA-K
• XLogP: 7.79
• TPSA: 120.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one?

The IUPAC name of 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one (CID 20678156) is 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one.

What is the SMILES notation for 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one?

The canonical SMILES for 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one is CCCCCC(=O)c1ccc(O[Al](Oc2cccc3cccnc23)Oc2ccc(S(=O)(=O)N3CCCCC3)c3cccnc23)c2ncccc12.

What is the InChIKey of 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one?

The InChIKey is GWYPXQQOZZUBLR-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H17NO2.C14H16N2O3S.C9H7NO.Al/c1-2-3-4-7-13(17)11-8-9-14(18)15-12(11)6-5-10-16-15;17-12-6-7-13(11-5-4-8-15-14(11)12)20(18,19)16-9-2-1-3-10-16;11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-6,8-10,18H,2-4,7H2,1H3;4-8,17H,1-3,9-10H2;1-6,11H;/q;;;+3/p-3.

What are the key properties of 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one?

1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one has a molecular weight of 704.78 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(5-piperidin-1-ylsulfonylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyquinolin-5-yl]hexan-1-one is sourced from PubChem (CID 20678156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).