4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile

C28H35N3O3 — CID 22235684

IUPAC4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile
SMILESCC(C)CC(=O)N1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C28H35N3O3/c1-20(2)16-28(33)30-18-23-9-10-24(19-30)31(23)15-3-4-27(22-7-5-21(17-29)6-8-22)34-26-13-11-25(32)12-14-26/h5-8,11-14,20,23-24,27,32H,3-4,9-10,15-16,18-19H2,1-2H3
InChIKeyQHHLAQHWCLSXCK-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.89
Rot. Bonds9

About 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile

4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile (PubChem CID 22235684) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile
PubChem CID22235684
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile
SMILESCC(C)CC(=O)N1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C28H35N3O3/c1-20(2)16-28(33)30-18-23-9-10-24(19-30)31(23)15-3-4-27(22-7-5-21(17-29)6-8-22)34-26-13-11-25(32)12-14-26/h5-8,11-14,20,23-24,27,32H,3-4,9-10,15-16,18-19H2,1-2H3
InChIKeyQHHLAQHWCLSXCK-UHFFFAOYSA-N
XLogP4.89
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile?
The IUPAC name of 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile (CID 22235684) is 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile?
The canonical SMILES for 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile is CC(C)CC(=O)N1CC2CCC(C1)N2CCCC(Oc1ccc(O)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile?
The InChIKey is QHHLAQHWCLSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-20(2)16-28(33)30-18-23-9-10-24(19-30)31(23)15-3-4-27(22-7-5-21(17-29)6-8-22)34-26-13-11-25(32)12-14-26/h5-8,11-14,20,23-24,27,32H,3-4,9-10,15-16,18-19H2,1-2H3.
What are the key properties of 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile?
4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile has a molecular weight of 461.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile is sourced from PubChem (CID 22235684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).