6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile

C48H74N4O7 — CID 155215143

IUPAC6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile
SMILESCOC1CC(OCC23CC(COCCOC4CN(C(C)(C)CC(C)(C)OC(C)(C)C#Cc5cc(N6CCC(OC7CC(OC(C)(C)C)C7)CC6)c(C#N)cn5)C4)(C2)C3)C1
InChIInChI=1S/C48H74N4O7/c1-43(2,3)58-40-22-39(23-40)57-36-12-15-51(16-13-36)42-19-35(50-25-34(42)24-49)11-14-45(6,7)59-46(8,9)28-44(4,5)52-26-41(27-52)55-18-17-54-32-47-29-48(30-47,31-47)33-56-38-20-37(21-38)53-10/h19,25,36-41H,12-13,15-18,20-23,26-33H2,1-10H3
InChIKeyXREGBFGFVAKMCD-UHFFFAOYSA-N
MW819.14 g/mol
LogP7.46
Rot. Bonds19

About 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile

6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 155215143) has the molecular formula C48H74N4O7 and a molecular weight of 819.14 g/mol. Its IUPAC name is 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile
PubChem CID155215143
Molecular FormulaC48H74N4O7
Molecular Weight819.14 g/mol
Exact Mass818.56
IUPAC Name6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile
SMILESCOC1CC(OCC23CC(COCCOC4CN(C(C)(C)CC(C)(C)OC(C)(C)C#Cc5cc(N6CCC(OC7CC(OC(C)(C)C)C7)CC6)c(C#N)cn5)C4)(C2)C3)C1
InChIInChI=1S/C48H74N4O7/c1-43(2,3)58-40-22-39(23-40)57-36-12-15-51(16-13-36)42-19-35(50-25-34(42)24-49)11-14-45(6,7)59-46(8,9)28-44(4,5)52-26-41(27-52)55-18-17-54-32-47-29-48(30-47,31-47)33-56-38-20-37(21-38)53-10/h19,25,36-41H,12-13,15-18,20-23,26-33H2,1-10H3
InChIKeyXREGBFGFVAKMCD-UHFFFAOYSA-N
XLogP7.46
TPSA107.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.14
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile (CID 155215143) is 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile is COC1CC(OCC23CC(COCCOC4CN(C(C)(C)CC(C)(C)OC(C)(C)C#Cc5cc(N6CCC(OC7CC(OC(C)(C)C)C7)CC6)c(C#N)cn5)C4)(C2)C3)C1.
What is the InChIKey of 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XREGBFGFVAKMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N4O7/c1-43(2,3)58-40-22-39(23-40)57-36-12-15-51(16-13-36)42-19-35(50-25-34(42)24-49)11-14-45(6,7)59-46(8,9)28-44(4,5)52-26-41(27-52)55-18-17-54-32-47-29-48(30-47,31-47)33-56-38-20-37(21-38)53-10/h19,25,36-41H,12-13,15-18,20-23,26-33H2,1-10H3.
What are the key properties of 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile?
6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 819.14 g/mol, XLogP of 7.46, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[3-[2-[[3-[(3-methoxycyclobutyl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]azetidin-1-yl]-2,4-dimethylpentan-2-yl]oxy-3-methylbut-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155215143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).