4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile

C31H42N4O — CID 166724079

IUPAC4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESCN1Cc2ccccc2C(C2CCN(CCCOc3ccc(C#N)cc3)CC2)(C2CCCCN2C)C1
InChIInChI=1S/C31H42N4O/c1-33-23-26-8-3-4-9-29(26)31(24-33,30-10-5-6-17-34(30)2)27-15-19-35(20-16-27)18-7-21-36-28-13-11-25(22-32)12-14-28/h3-4,8-9,11-14,27,30H,5-7,10,15-21,23-24H2,1-2H3
InChIKeyZEKWARPXBLITSF-UHFFFAOYSA-N
MW486.70 g/mol
LogP4.91
Rot. Bonds7

About 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 166724079) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID166724079
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESCN1Cc2ccccc2C(C2CCN(CCCOc3ccc(C#N)cc3)CC2)(C2CCCCN2C)C1
InChIInChI=1S/C31H42N4O/c1-33-23-26-8-3-4-9-29(26)31(24-33,30-10-5-6-17-34(30)2)27-15-19-35(20-16-27)18-7-21-36-28-13-11-25(22-32)12-14-28/h3-4,8-9,11-14,27,30H,5-7,10,15-21,23-24H2,1-2H3
InChIKeyZEKWARPXBLITSF-UHFFFAOYSA-N
XLogP4.91
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 54.91
H-Bond Donors ≤ 50
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-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile
CID 138618459
methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397436
4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 138618418
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-(2-methoxypentyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 145397279
4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724363
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine
CID 159929467
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[3-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]propoxy]benzonitrile
CID 23444823
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile (CID 166724079) is 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile is CN1Cc2ccccc2C(C2CCN(CCCOc3ccc(C#N)cc3)CC2)(C2CCCCN2C)C1.
What is the InChIKey of 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is ZEKWARPXBLITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-33-23-26-8-3-4-9-29(26)31(24-33,30-10-5-6-17-34(30)2)27-15-19-35(20-16-27)18-7-21-36-28-13-11-25(22-32)12-14-28/h3-4,8-9,11-14,27,30H,5-7,10,15-21,23-24H2,1-2H3.
What are the key properties of 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 486.70 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 166724079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).