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

C24H33N3O4 — CID 110216520

IUPAC9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)C3CCCC2CN(Cc2ccc(OC)cc2)C3)c(OCC)n1
InChIInChI=1S/C24H33N3O4/c1-4-30-22-21(13-25-23(26-22)31-5-2)24(28)18-7-6-8-19(24)16-27(15-18)14-17-9-11-20(29-3)12-10-17/h9-13,18-19,28H,4-8,14-16H2,1-3H3
InChIKeyBLVXPGFCLQDIDS-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.40
Rot. Bonds8

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

9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 110216520) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID110216520
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)C3CCCC2CN(Cc2ccc(OC)cc2)C3)c(OCC)n1
InChIInChI=1S/C24H33N3O4/c1-4-30-22-21(13-25-23(26-22)31-5-2)24(28)18-7-6-8-19(24)16-27(15-18)14-17-9-11-20(29-3)12-10-17/h9-13,18-19,28H,4-8,14-16H2,1-3H3
InChIKeyBLVXPGFCLQDIDS-UHFFFAOYSA-N
XLogP3.40
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064182
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132316
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064187
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145
(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92559130
3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956032
9-(4-methoxyphenyl)-3-[(2-propylpyrimidin-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 16673924
[(1S,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 92589827
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 98064894
(3aR,4R,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92593333
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 110216520) is 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is CCOc1ncc(C2(O)C3CCCC2CN(Cc2ccc(OC)cc2)C3)c(OCC)n1.
What is the InChIKey of 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is BLVXPGFCLQDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-30-22-21(13-25-23(26-22)31-5-2)24(28)18-7-6-8-19(24)16-27(15-18)14-17-9-11-20(29-3)12-10-17/h9-13,18-19,28H,4-8,14-16H2,1-3H3.
What are the key properties of 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 427.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 110216520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).