4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile

C29H36N4O — CID 22718231

IUPAC4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCOc2cccc3cnccc23)CC1
InChIInChI=1S/C29H36N4O/c1-3-4-5-8-28(24-10-11-25(21-30)23(2)20-24)33-16-14-32(15-17-33)18-19-34-29-9-6-7-26-22-31-13-12-27(26)29/h6-7,9-13,20,22,28H,3-5,8,14-19H2,1-2H3
InChIKeyDQBWPTDODIQYFG-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.73
Rot. Bonds10

About 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile

4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile (PubChem CID 22718231) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile
PubChem CID22718231
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile
SMILESCCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCOc2cccc3cnccc23)CC1
InChIInChI=1S/C29H36N4O/c1-3-4-5-8-28(24-10-11-25(21-30)23(2)20-24)33-16-14-32(15-17-33)18-19-34-29-9-6-7-26-22-31-13-12-27(26)29/h6-7,9-13,20,22,28H,3-5,8,14-19H2,1-2H3
InChIKeyDQBWPTDODIQYFG-UHFFFAOYSA-N
XLogP5.73
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.73
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The IUPAC name of 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile (CID 22718231) is 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile is CCCCCC(c1ccc(C#N)c(C)c1)N1CCN(CCOc2cccc3cnccc23)CC1.
What is the InChIKey of 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile?
The InChIKey is DQBWPTDODIQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-3-4-5-8-28(24-10-11-25(21-30)23(2)20-24)33-16-14-32(15-17-33)18-19-34-29-9-6-7-26-22-31-13-12-27(26)29/h6-7,9-13,20,22,28H,3-5,8,14-19H2,1-2H3.
What are the key properties of 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile?
4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile has a molecular weight of 456.63 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-isoquinolin-5-yloxyethyl)piperazin-1-yl]hexyl]-2-methylbenzonitrile is sourced from PubChem (CID 22718231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).