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

C23H31N3O5 — CID 98064145

IUPAC(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2ccc(OC)c(CO)c2)C3)c(OC)n1
InChIInChI=1S/C23H31N3O5/c1-29-20-8-7-15(9-16(20)14-27)11-26-12-17-5-4-6-18(13-26)23(17,28)19-10-24-22(31-3)25-21(19)30-2/h7-10,17-18,27-28H,4-6,11-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyVMNAIIQVYVGNFO-QZTJIDSGSA-N
MW429.52 g/mol
LogP2.11
Rot. Bonds7

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

(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064145) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064145
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2ccc(OC)c(CO)c2)C3)c(OC)n1
InChIInChI=1S/C23H31N3O5/c1-29-20-8-7-15(9-16(20)14-27)11-26-12-17-5-4-6-18(13-26)23(17,28)19-10-24-22(31-3)25-21(19)30-2/h7-10,17-18,27-28H,4-6,11-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyVMNAIIQVYVGNFO-QZTJIDSGSA-N
XLogP2.11
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
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-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132316
(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-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98132308
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852248
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064145) is (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol is COc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2ccc(OC)c(CO)c2)C3)c(OC)n1.
What is the InChIKey of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is VMNAIIQVYVGNFO-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-29-20-8-7-15(9-16(20)14-27)11-26-12-17-5-4-6-18(13-26)23(17,28)19-10-24-22(31-3)25-21(19)30-2/h7-10,17-18,27-28H,4-6,11-14H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 429.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-9-(2,4-dimethoxypyrimidin-5-yl)-3-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).