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

C30H33N3O6S — CID 141452670

IUPAC3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
SMILESCNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cn1
InChIInChI=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)
InChIKeyAMHWWNDLTWZXFA-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.73
Rot. Bonds11

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 Name3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
PubChem CID141452670
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name3-[2-[6-(methylamino)-3-pyridinyl]quinolin-6-yl]oxypropyl 3-methyl-2-(oxan-2-yloxy)benzenesulfonate
SMILESCNc1ccc(-c2ccc3cc(OCCCOS(=O)(=O)c4cccc(C)c4OC4CCCCO4)ccc3n2)cn1
InChIInChI=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)
InChIKeyAMHWWNDLTWZXFA-UHFFFAOYSA-N
XLogP5.73
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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).