2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline

C40H38N4O — CID 90023861

IUPAC2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccc(OCCCCN4CCc5ccccc5C4)n3)c2)cc1
InChIInChI=1S/C40H38N4O/c1-4-17-34(18-5-1)40(35-19-6-2-7-20-35,36-21-8-3-9-22-36)44-30-38(41-31-44)37-23-14-24-39(42-37)45-28-13-12-26-43-27-25-32-15-10-11-16-33(32)29-43/h1-11,14-24,30-31H,12-13,25-29H2
InChIKeyRGKQZFPAKZVSHG-UHFFFAOYSA-N
MW590.77 g/mol
LogP8.00
Rot. Bonds11

About 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline

2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 90023861) has the molecular formula C40H38N4O and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID90023861
Molecular FormulaC40H38N4O
Molecular Weight590.77 g/mol
Exact Mass590.30
IUPAC Name2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccc(OCCCCN4CCc5ccccc5C4)n3)c2)cc1
InChIInChI=1S/C40H38N4O/c1-4-17-34(18-5-1)40(35-19-6-2-7-20-35,36-21-8-3-9-22-36)44-30-38(41-31-44)37-23-14-24-39(42-37)45-28-13-12-26-43-27-25-32-15-10-11-16-33(32)29-43/h1-11,14-24,30-31H,12-13,25-29H2
InChIKeyRGKQZFPAKZVSHG-UHFFFAOYSA-N
XLogP8.00
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline (CID 90023861) is 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline is c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccc(OCCCCN4CCc5ccccc5C4)n3)c2)cc1.
What is the InChIKey of 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RGKQZFPAKZVSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O/c1-4-17-34(18-5-1)40(35-19-6-2-7-20-35,36-21-8-3-9-22-36)44-30-38(41-31-44)37-23-14-24-39(42-37)45-28-13-12-26-43-27-25-32-15-10-11-16-33(32)29-43/h1-11,14-24,30-31H,12-13,25-29H2.
What are the key properties of 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline?
2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 590.77 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1-tritylimidazol-4-yl)-2-pyridinyl]oxy]butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90023861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).