3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

C25H32FN3O — CID 110216450

IUPAC3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCc1cc(N2CCCC2)c(F)cc1CN1CC2CCCC(C1)C2(O)c1ccccn1
InChIInChI=1S/C25H32FN3O/c1-18-13-23(29-11-4-5-12-29)22(26)14-19(18)15-28-16-20-7-6-8-21(17-28)25(20,30)24-9-2-3-10-27-24/h2-3,9-10,13-14,20-21,30H,4-8,11-12,15-17H2,1H3
InChIKeyGUSAQHYZKMHMOG-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.25
Rot. Bonds4

About 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol

3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 110216450) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID110216450
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCc1cc(N2CCCC2)c(F)cc1CN1CC2CCCC(C1)C2(O)c1ccccn1
InChIInChI=1S/C25H32FN3O/c1-18-13-23(29-11-4-5-12-29)22(26)14-19(18)15-28-16-20-7-6-8-21(17-28)25(20,30)24-9-2-3-10-27-24/h2-3,9-10,13-14,20-21,30H,4-8,11-12,15-17H2,1H3
InChIKeyGUSAQHYZKMHMOG-UHFFFAOYSA-N
XLogP4.25
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
3-[(2,6-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216424
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996
(1S,5S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064033
(1S,5S)-9-(3-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064055
(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 92589967
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 110216450) is 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is Cc1cc(N2CCCC2)c(F)cc1CN1CC2CCCC(C1)C2(O)c1ccccn1.
What is the InChIKey of 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is GUSAQHYZKMHMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-18-13-23(29-11-4-5-12-29)22(26)14-19(18)15-28-16-20-7-6-8-21(17-28)25(20,30)24-9-2-3-10-27-24/h2-3,9-10,13-14,20-21,30H,4-8,11-12,15-17H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 409.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 110216450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).