4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile

C24H29N3O3S — CID 59640602

IUPAC4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3ccc(OCCCN4CCCCC4)cc3C2)cc1
InChIInChI=1S/C24H29N3O3S/c25-18-20-5-9-24(10-6-20)31(28,29)27-15-11-21-7-8-23(17-22(21)19-27)30-16-4-14-26-12-2-1-3-13-26/h5-10,17H,1-4,11-16,19H2
InChIKeyQMENASUUMKIWTB-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.56
Rot. Bonds7

About 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile

4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile (PubChem CID 59640602) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
PubChem CID59640602
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3ccc(OCCCN4CCCCC4)cc3C2)cc1
InChIInChI=1S/C24H29N3O3S/c25-18-20-5-9-24(10-6-20)31(28,29)27-15-11-21-7-8-23(17-22(21)19-27)30-16-4-14-26-12-2-1-3-13-26/h5-10,17H,1-4,11-16,19H2
InChIKeyQMENASUUMKIWTB-UHFFFAOYSA-N
XLogP3.56
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
6-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridine
CID 18326648
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
CID 59158792
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
6-(4-methylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 24947409
6-(4-ethylphenyl)sulfonyl-2-(3-piperidin-1-ylpropoxy)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 24947596
4-[4-[3-(4-cyanophenoxy)propyl]piperazin-1-yl]benzenesulfonamide
CID 78896382
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile (CID 59640602) is 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCc3ccc(OCCCN4CCCCC4)cc3C2)cc1.
What is the InChIKey of 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile?
The InChIKey is QMENASUUMKIWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c25-18-20-5-9-24(10-6-20)31(28,29)27-15-11-21-7-8-23(17-22(21)19-27)30-16-4-14-26-12-2-1-3-13-26/h5-10,17H,1-4,11-16,19H2.
What are the key properties of 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile?
4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile has a molecular weight of 439.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 59640602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).