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

C24H29N3O4 — CID 98132308

IUPAC(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2oc4ccccc4c2C)C3)c(OC)n1
InChIInChI=1S/C24H29N3O4/c1-15-18-9-4-5-10-20(18)31-21(15)14-27-12-16-7-6-8-17(13-27)24(16,28)19-11-25-23(30-3)26-22(19)29-2/h4-5,9-11,16-17,28H,6-8,12-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyXHSWTLSDFBYKCD-IAGOWNOFSA-N
MW423.51 g/mol
LogP3.67
Rot. Bonds5

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

(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98132308) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98132308
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2oc4ccccc4c2C)C3)c(OC)n1
InChIInChI=1S/C24H29N3O4/c1-15-18-9-4-5-10-20(18)31-21(15)14-27-12-16-7-6-8-17(13-27)24(16,28)19-11-25-23(30-3)26-22(19)29-2/h4-5,9-11,16-17,28H,6-8,12-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyXHSWTLSDFBYKCD-IAGOWNOFSA-N
XLogP3.67
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (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) is (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is COc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2oc4ccccc4c2C)C3)c(OC)n1.
What is the InChIKey of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is XHSWTLSDFBYKCD-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15-18-9-4-5-10-20(18)31-21(15)14-27-12-16-7-6-8-17(13-27)24(16,28)19-11-25-23(30-3)26-22(19)29-2/h4-5,9-11,16-17,28H,6-8,12-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 423.51 g/mol, XLogP of 3.67, 5 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-dimethoxypyrimidin-5-yl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98132308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).