9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

C23H31N3O2 — CID 16673924

IUPAC9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCCc1ncc(CN2CC3CCCC(C2)C3(O)c2ccc(OC)cc2)cn1
InChIInChI=1S/C23H31N3O2/c1-3-5-22-24-12-17(13-25-22)14-26-15-19-6-4-7-20(16-26)23(19,27)18-8-10-21(28-2)11-9-18/h8-13,19-20,27H,3-7,14-16H2,1-2H3
InChIKeyKYXYISPFKHVJPW-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.56
Rot. Bonds6

About 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 16673924) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID16673924
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCCc1ncc(CN2CC3CCCC(C2)C3(O)c2ccc(OC)cc2)cn1
InChIInChI=1S/C23H31N3O2/c1-3-5-22-24-12-17(13-25-22)14-26-15-19-6-4-7-20(16-26)23(19,27)18-8-10-21(28-2)11-9-18/h8-13,19-20,27H,3-7,14-16H2,1-2H3
InChIKeyKYXYISPFKHVJPW-UHFFFAOYSA-N
XLogP3.56
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 16673924) is 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is CCCc1ncc(CN2CC3CCCC(C2)C3(O)c2ccc(OC)cc2)cn1.
What is the InChIKey of 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is KYXYISPFKHVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-5-22-24-12-17(13-25-22)14-26-15-19-6-4-7-20(16-26)23(19,27)18-8-10-21(28-2)11-9-18/h8-13,19-20,27H,3-7,14-16H2,1-2H3.
What are the key properties of 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 381.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 16673924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).