6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline

C25H38N2O3S — CID 25190195

IUPAC6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline
SMILESCCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
InChIInChI=1S/C25H38N2O3S/c1-5-6-9-20-18-21-10-7-13-26-24(21)23(19-20)30-22-11-15-27(16-12-22)14-8-17-31(28,29)25(2,3)4/h7,10,13,18-19,22H,5-6,8-9,11-12,14-17H2,1-4H3
InChIKeyHSINSDXPTLWBKS-UHFFFAOYSA-N
MW446.66 g/mol
LogP5.02
Rot. Bonds9

About 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline

6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline (PubChem CID 25190195) has the molecular formula C25H38N2O3S and a molecular weight of 446.66 g/mol. Its IUPAC name is 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline
PubChem CID25190195
Molecular FormulaC25H38N2O3S
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC Name6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline
SMILESCCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
InChIInChI=1S/C25H38N2O3S/c1-5-6-9-20-18-21-10-7-13-26-24(21)23(19-20)30-22-11-15-27(16-12-22)14-8-17-31(28,29)25(2,3)4/h7,10,13,18-19,22H,5-6,8-9,11-12,14-17H2,1-4H3
InChIKeyHSINSDXPTLWBKS-UHFFFAOYSA-N
XLogP5.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline?
The IUPAC name of 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline (CID 25190195) is 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline.
What is the SMILES notation for 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline?
The canonical SMILES for 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline is CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1.
What is the InChIKey of 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline?
The InChIKey is HSINSDXPTLWBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3S/c1-5-6-9-20-18-21-10-7-13-26-24(21)23(19-20)30-22-11-15-27(16-12-22)14-8-17-31(28,29)25(2,3)4/h7,10,13,18-19,22H,5-6,8-9,11-12,14-17H2,1-4H3.
What are the key properties of 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline?
6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline has a molecular weight of 446.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-8-[1-(3-tert-butylsulfonylpropyl)piperidin-4-yl]oxyquinoline is sourced from PubChem (CID 25190195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).