(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

C23H30N2O3 — CID 98064046

IUPAC(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ncccc2C)c(OC)c1
InChIInChI=1S/C23H30N2O3/c1-16-6-5-11-24-22(16)23(26)18-7-4-8-19(23)15-25(14-18)13-17-9-10-20(27-2)12-21(17)28-3/h5-6,9-12,18-19,26H,4,7-8,13-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyNCJRGAYLHHSTFT-OALUTQOASA-N
MW382.50 g/mol
LogP3.53
Rot. Bonds5

About (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064046) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064046
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ncccc2C)c(OC)c1
InChIInChI=1S/C23H30N2O3/c1-16-6-5-11-24-22(16)23(26)18-7-4-8-19(23)15-25(14-18)13-17-9-10-20(27-2)12-21(17)28-3/h5-6,9-12,18-19,26H,4,7-8,13-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyNCJRGAYLHHSTFT-OALUTQOASA-N
XLogP3.53
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064064
(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063879
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 92589967
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
(1R,5S)-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92600609
2-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 92594818
2-[(2-methoxy-5-methylphenyl)methyl]-4-(3-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46958143
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064046) is (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is COc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2ncccc2C)c(OC)c1.
What is the InChIKey of (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is NCJRGAYLHHSTFT-OALUTQOASA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-6-5-11-24-22(16)23(26)18-7-4-8-19(23)15-25(14-18)13-17-9-10-20(27-2)12-21(17)28-3/h5-6,9-12,18-19,26H,4,7-8,13-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 382.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).