3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

C25H27N3O2 — CID 655062

IUPAC3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O2/c1-17-14-23(27-24(26-17)18-6-4-3-5-7-18)28-20-10-11-21(28)16-25(29,15-20)19-8-12-22(30-2)13-9-19/h3-9,12-14,20-21,29H,10-11,15-16H2,1-2H3
InChIKeyKWDYFRJIOOERNJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.48
Rot. Bonds4

About 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 655062) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID655062
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O2/c1-17-14-23(27-24(26-17)18-6-4-3-5-7-18)28-20-10-11-21(28)16-25(29,15-20)19-8-12-22(30-2)13-9-19/h3-9,12-14,20-21,29H,10-11,15-16H2,1-2H3
InChIKeyKWDYFRJIOOERNJ-UHFFFAOYSA-N
XLogP4.48
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 655062) is 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(C2(O)CC3CCC(C2)N3c2cc(C)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is KWDYFRJIOOERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-14-23(27-24(26-17)18-6-4-3-5-7-18)28-20-10-11-21(28)16-25(29,15-20)19-8-12-22(30-2)13-9-19/h3-9,12-14,20-21,29H,10-11,15-16H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 401.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-(6-methyl-2-phenylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 655062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).