3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate

C30H33N3O6S — CID 141452670

About 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate

3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate (PubChem CID 141452670) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate.

Molecular Properties

• Compound Name: 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
• PubChem CID: 141452670
• Molecular Formula: C30H33N3O6S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.21
• IUPAC Name: 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
• SMILES: CNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cn1
• InChI: InChI=1S/C30H33N3O6S/c1-21-7-5-8-27(30(21)39-29-9-3-4-16-37-29)40(34,35)38-18-6-17-36-24-12-14-25-22(19-24)10-13-26(33-25)23-11-15-28(31-2)32-20-23/h5,7-8,10-15,19-20,29H,3-4,6,9,16-18H2,1-2H3,(H,31,32)
• InChIKey: AMHWWNDLTWZXFA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 108.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	5.73
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

The IUPAC name of 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate (CID 141452670) is 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate.

What is the SMILES notation for 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

The canonical SMILES for 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate is CNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cn1.

What is the InChIKey of 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

The InChIKey is AMHWWNDLTWZXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-21-7-5-8-27(30(21)39-29-9-3-4-16-37-29)40(34,35)38-18-6-17-36-24-12-14-25-22(19-24)10-13-26(33-25)23-11-15-28(31-2)32-20-23/h5,7-8,10-15,19-20,29H,3-4,6,9,16-18H2,1-2H3,(H,31,32).

What are the key properties of 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate?

3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate has a molecular weight of 563.68 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate is sourced from PubChem (CID 141452670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).