3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile

C27H38N2O3 — CID 134488953

IUPAC3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
SMILESCC(C)(C)OCC#Cc1cc(C#N)cc(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1
InChIInChI=1S/C27H38N2O3/c1-26(2,3)30-13-7-8-20-14-21(19-28)16-22(15-20)29-11-9-23(10-12-29)31-24-17-25(18-24)32-27(4,5)6/h14-16,23-25H,9-13,17-18H2,1-6H3
InChIKeyQJCFTUQEOINITJ-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.06
Rot. Bonds5

About 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile

3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile (PubChem CID 134488953) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
PubChem CID134488953
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
SMILESCC(C)(C)OCC#Cc1cc(C#N)cc(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1
InChIInChI=1S/C27H38N2O3/c1-26(2,3)30-13-7-8-20-14-21(19-28)16-22(15-20)29-11-9-23(10-12-29)31-24-17-25(18-24)32-27(4,5)6/h14-16,23-25H,9-13,17-18H2,1-6H3
InChIKeyQJCFTUQEOINITJ-UHFFFAOYSA-N
XLogP5.06
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?
The IUPAC name of 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile (CID 134488953) is 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile.
What is the SMILES notation for 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?
The canonical SMILES for 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile is CC(C)(C)OCC#Cc1cc(C#N)cc(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1.
What is the InChIKey of 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?
The InChIKey is QJCFTUQEOINITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-26(2,3)30-13-7-8-20-14-21(19-28)16-22(15-20)29-11-9-23(10-12-29)31-24-17-25(18-24)32-27(4,5)6/h14-16,23-25H,9-13,17-18H2,1-6H3.
What are the key properties of 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?
3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile has a molecular weight of 438.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile is sourced from PubChem (CID 134488953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).