(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

C23H30N2O2 — CID 98063879

IUPAC(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2cccnc2)c(C)c1C
InChIInChI=1S/C23H30N2O2/c1-16-17(2)22(27-3)10-9-18(16)13-25-14-20-6-4-7-21(15-25)23(20,26)19-8-5-11-24-12-19/h5,8-12,20-21,26H,4,6-7,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyQKXHCYCASSYFCZ-SFTDATJTSA-N
MW366.51 g/mol
LogP3.83
Rot. Bonds4

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

(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98063879) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98063879
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2cccnc2)c(C)c1C
InChIInChI=1S/C23H30N2O2/c1-16-17(2)22(27-3)10-9-18(16)13-25-14-20-6-4-7-21(15-25)23(20,26)19-8-5-11-24-12-19/h5,8-12,20-21,26H,4,6-7,13-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyQKXHCYCASSYFCZ-SFTDATJTSA-N
XLogP3.83
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-tert-butyl-2-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216393
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
3-[(4-fluorophenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216375
(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064046
2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
CID 70779571
(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063901
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1R,5R)-9-pyridin-3-yl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063916
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
2-[(2R)-1-cyclopentyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51909267
3-[(2,6-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216424
(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperidine
CID 26458710

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 98063879) is (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is COc1ccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2cccnc2)c(C)c1C.
What is the InChIKey of (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is QKXHCYCASSYFCZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16-17(2)22(27-3)10-9-18(16)13-25-14-20-6-4-7-21(15-25)23(20,26)19-8-5-11-24-12-19/h5,8-12,20-21,26H,4,6-7,13-15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 366.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98063879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).