9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

C24H33N3O2S — CID 42606835

IUPAC9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESO=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2
InChIInChI=1S/C24H33N3O2S/c28-24-22-17-30-15-8-20(22)21-16-19(4-5-23(21)25-24)29-18-6-11-27(12-7-18)14-13-26-9-2-1-3-10-26/h4-5,16,18H,1-3,6-15,17H2,(H,25,28)
InChIKeyNWXTZVNCIYJDII-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.65
Rot. Bonds5

About 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (PubChem CID 42606835) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.

Molecular Properties

Compound Name9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
PubChem CID42606835
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESO=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2
InChIInChI=1S/C24H33N3O2S/c28-24-22-17-30-15-8-20(22)21-16-19(4-5-23(21)25-24)29-18-6-11-27(12-7-18)14-13-26-9-2-1-3-10-26/h4-5,16,18H,1-3,6-15,17H2,(H,25,28)
InChIKeyNWXTZVNCIYJDII-UHFFFAOYSA-N
XLogP3.65
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The IUPAC name of 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (CID 42606835) is 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.
What is the SMILES notation for 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The canonical SMILES for 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is O=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2.
What is the InChIKey of 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The InChIKey is NWXTZVNCIYJDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c28-24-22-17-30-15-8-20(22)21-16-19(4-5-23(21)25-24)29-18-6-11-27(12-7-18)14-13-26-9-2-1-3-10-26/h4-5,16,18H,1-3,6-15,17H2,(H,25,28).
What are the key properties of 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one has a molecular weight of 427.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is sourced from PubChem (CID 42606835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).