(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

C24H33N3O4 — CID 98132316

IUPAC(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccc2OC)C3)c(OCC)n1
InChIInChI=1S/C24H33N3O4/c1-4-30-22-20(13-25-23(26-22)31-5-2)24(28)18-10-8-11-19(24)16-27(15-18)14-17-9-6-7-12-21(17)29-3/h6-7,9,12-13,18-19,28H,4-5,8,10-11,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyJSQPJDQRGJDJLM-OALUTQOASA-N
MW427.55 g/mol
LogP3.40
Rot. Bonds8

About (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98132316) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98132316
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccc2OC)C3)c(OCC)n1
InChIInChI=1S/C24H33N3O4/c1-4-30-22-20(13-25-23(26-22)31-5-2)24(28)18-10-8-11-19(24)16-27(15-18)14-17-9-6-7-12-21(17)29-3/h6-7,9,12-13,18-19,28H,4-5,8,10-11,14-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyJSQPJDQRGJDJLM-OALUTQOASA-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

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
(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-diethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064186
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064145
(1S,5S)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132312
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132311
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132281
3-(cyclohexylmethyl)-9-(2,4-dimethoxypyrimidin-5-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956032
[(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 98064894
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132308
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98132316) is (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is CCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2ccccc2OC)C3)c(OCC)n1.
What is the InChIKey of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is JSQPJDQRGJDJLM-OALUTQOASA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-30-22-20(13-25-23(26-22)31-5-2)24(28)18-10-8-11-19(24)16-27(15-18)14-17-9-6-7-12-21(17)29-3/h6-7,9,12-13,18-19,28H,4-5,8,10-11,14-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-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 (1S,5S)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98132316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).