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

C31H41N3O — CID 138618418

IUPAC4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C3(CC4CCCCC4)NCCc4ccccc43)CC2)cc1
InChIInChI=1S/C31H41N3O/c32-24-26-11-13-29(14-12-26)35-22-6-19-34-20-16-28(17-21-34)31(23-25-7-2-1-3-8-25)30-10-5-4-9-27(30)15-18-33-31/h4-5,9-14,25,28,33H,1-3,6-8,15-23H2
InChIKeyVBJFBQFVVBZOBJ-UHFFFAOYSA-N
MW471.69 g/mol
LogP6.05
Rot. Bonds8

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

4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 138618418) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID138618418
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C3(CC4CCCCC4)NCCc4ccccc43)CC2)cc1
InChIInChI=1S/C31H41N3O/c32-24-26-11-13-29(14-12-26)35-22-6-19-34-20-16-28(17-21-34)31(23-25-7-2-1-3-8-25)30-10-5-4-9-27(30)15-18-33-31/h4-5,9-14,25,28,33H,1-3,6-8,15-23H2
InChIKeyVBJFBQFVVBZOBJ-UHFFFAOYSA-N
XLogP6.05
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile (CID 138618418) is 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C3(CC4CCCCC4)NCCc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is VBJFBQFVVBZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O/c32-24-26-11-13-29(14-12-26)35-22-6-19-34-20-16-28(17-21-34)31(23-25-7-2-1-3-8-25)30-10-5-4-9-27(30)15-18-33-31/h4-5,9-14,25,28,33H,1-3,6-8,15-23H2.
What are the key properties of 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 471.69 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 138618418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).