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

C24H33N3O4 — CID 98064182

IUPAC(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(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/t18-,19-/m1/s1
InChIKeyBLVXPGFCLQDIDS-RTBURBONSA-N
MW427.55 g/mol
LogP3.40
Rot. Bonds8

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

(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064182) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064182
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(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/t18-,19-/m1/s1
InChIKeyBLVXPGFCLQDIDS-RTBURBONSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064182) is (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is CCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2ccc(OC)cc2)C3)c(OCC)n1.
What is the InChIKey of (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is BLVXPGFCLQDIDS-RTBURBONSA-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/t18-,19-/m1/s1.
What are the key properties of (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5R)-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 (1R,5R)-9-(2,4-diethoxypyrimidin-5-yl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).