3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride

C20H24ClN3O2S — CID 68910039

IUPAC3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride
SMILESCl.N#CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIInChI=1S/C20H23N3O2S.ClH/c21-7-1-8-23-9-4-14(5-10-23)25-15-2-3-19-17(12-15)16-6-11-26-13-18(16)20(24)22-19;/h2-3,12,14H,1,4-6,8-11,13H2,(H,22,24);1H
InChIKeyHTYWDJZIQJKQAT-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.50
Rot. Bonds4

About 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride

3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride (PubChem CID 68910039) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride
PubChem CID68910039
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride
SMILESCl.N#CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIInChI=1S/C20H23N3O2S.ClH/c21-7-1-8-23-9-4-14(5-10-23)25-15-2-3-19-17(12-15)16-6-11-26-13-18(16)20(24)22-19;/h2-3,12,14H,1,4-6,8-11,13H2,(H,22,24);1H
InChIKeyHTYWDJZIQJKQAT-UHFFFAOYSA-N
XLogP3.50
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

9-(1-ethylpiperidin-4-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
CID 42606825
9-(1-benzylpiperidin-4-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one;hydrochloride
CID 42607060
2-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]acetic acid
CID 68912151
9-(2-piperidin-1-ylethoxy)-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one;hydrochloride
CID 42606713
9-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
CID 42606245
9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
CID 42605674
1-methyl-9-piperidin-4-yloxy-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;dihydrochloride
CID 67381297
N-(3-aminopropyl)-5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-9-carboxamide;hydrochloride
CID 42606475
5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-7-carbonitrile
CID 58199998
1-methyl-9-(2-piperidin-1-ylethoxy)-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;dihydrochloride
CID 67381275
N'-ethenylpentane-1,5-diamine;9-methyl-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
CID 143802700
[1-(2-cyanoethyl)piperidin-4-yl] hypoiodite
CID 138600618

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride?
The IUPAC name of 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride (CID 68910039) is 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride?
The canonical SMILES for 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride is Cl.N#CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1.
What is the InChIKey of 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride?
The InChIKey is HTYWDJZIQJKQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c21-7-1-8-23-9-4-14(5-10-23)25-15-2-3-19-17(12-15)16-6-11-26-13-18(16)20(24)22-19;/h2-3,12,14H,1,4-6,8-11,13H2,(H,22,24);1H.
What are the key properties of 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride?
3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-9-yl)oxy]piperidin-1-yl]propanenitrile;hydrochloride is sourced from PubChem (CID 68910039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).