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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Related Compounds

9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216520
(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064182
(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92559130
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075
2-[(4-methoxyphenyl)methyl]-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
CID 45237362
4-(4-fluorophenyl)-2-[(2-propylpyrimidin-5-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961104
8-(3-aminophenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69428909
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996

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).