4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile

C28H35N3O2S — CID 166724363

IUPAC4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C3(C4CCCS4=O)NCCc4ccccc43)CC2)cc1
InChIInChI=1S/C28H35N3O2S/c29-21-22-8-10-25(11-9-22)33-19-4-16-31-17-13-24(14-18-31)28(27-7-3-20-34(27)32)26-6-2-1-5-23(26)12-15-30-28/h1-2,5-6,8-11,24,27,30H,3-4,7,12-20H2
InChIKeyYUZCSIGYBQAFSV-UHFFFAOYSA-N
MW477.67 g/mol
LogP3.99
Rot. Bonds7

About 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 166724363) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID166724363
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C3(C4CCCS4=O)NCCc4ccccc43)CC2)cc1
InChIInChI=1S/C28H35N3O2S/c29-21-22-8-10-25(11-9-22)33-19-4-16-31-17-13-24(14-18-31)28(27-7-3-20-34(27)32)26-6-2-1-5-23(26)12-15-30-28/h1-2,5-6,8-11,24,27,30H,3-4,7,12-20H2
InChIKeyYUZCSIGYBQAFSV-UHFFFAOYSA-N
XLogP3.99
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 138618418
methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397436
4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724079
4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile
CID 138618459
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 145397279
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile (CID 166724363) is 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C3(C4CCCS4=O)NCCc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is YUZCSIGYBQAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c29-21-22-8-10-25(11-9-22)33-19-4-16-31-17-13-24(14-18-31)28(27-7-3-20-34(27)32)26-6-2-1-5-23(26)12-15-30-28/h1-2,5-6,8-11,24,27,30H,3-4,7,12-20H2.
What are the key properties of 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 477.67 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 166724363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).