3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol

C21H33N3O3 — CID 46956032

IUPAC3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)C3CCCC2CN(CC2CCCCC2)C3)c(OC)n1
InChIInChI=1S/C21H33N3O3/c1-26-19-18(11-22-20(23-19)27-2)21(25)16-9-6-10-17(21)14-24(13-16)12-15-7-4-3-5-8-15/h11,15-17,25H,3-10,12-14H2,1-2H3
InChIKeyHDAAURRKEDMYSC-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.99
Rot. Bonds5

About 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol

3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 46956032) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID46956032
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)C3CCCC2CN(CC2CCCCC2)C3)c(OC)n1
InChIInChI=1S/C21H33N3O3/c1-26-19-18(11-22-20(23-19)27-2)21(25)16-9-6-10-17(21)14-24(13-16)12-15-7-4-3-5-8-15/h11,15-17,25H,3-10,12-14H2,1-2H3
InChIKeyHDAAURRKEDMYSC-UHFFFAOYSA-N
XLogP2.99
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 46956032) is 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol is COc1ncc(C2(O)C3CCCC2CN(CC2CCCCC2)C3)c(OC)n1.
What is the InChIKey of 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is HDAAURRKEDMYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-26-19-18(11-22-20(23-19)27-2)21(25)16-9-6-10-17(21)14-24(13-16)12-15-7-4-3-5-8-15/h11,15-17,25H,3-10,12-14H2,1-2H3.
What are the key properties of 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol?
3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 375.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 46956032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).