(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C24H37FN2O — CID 98137112

IUPAC(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1CCN(CC(C)(C)CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C24H37FN2O/c1-18-10-12-26(13-11-18)16-23(2,3)17-27-21-8-9-22(27)15-24(28,14-21)19-4-6-20(25)7-5-19/h4-7,18,21-22,28H,8-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyPOTVOMVIGMPPLG-VXKWHMMOSA-N
MW388.57 g/mol
LogP4.40
Rot. Bonds5

About (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137112) has the molecular formula C24H37FN2O and a molecular weight of 388.57 g/mol. Its IUPAC name is (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137112
Molecular FormulaC24H37FN2O
Molecular Weight388.57 g/mol
Exact Mass388.29
IUPAC Name(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1CCN(CC(C)(C)CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C24H37FN2O/c1-18-10-12-26(13-11-18)16-23(2,3)17-27-21-8-9-22(27)15-24(28,14-21)19-4-6-20(25)7-5-19/h4-7,18,21-22,28H,8-17H2,1-3H3/t21-,22-/m0/s1
InChIKeyPOTVOMVIGMPPLG-VXKWHMMOSA-N
XLogP4.40
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51499291
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955171
(1S,5S)-8-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137235
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673724
(1R,5S)-3-(4-fluorophenyl)-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499322
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671393
1-(4-fluorophenyl)-4-(3-methylpyrrolidin-1-yl)cyclohexan-1-ol
CID 20668518
1-(3-bromo-2,2-dimethylpropyl)-4-methylpiperidine
CID 64999964
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314
8-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98137112) is (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CC1CCN(CC(C)(C)CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is POTVOMVIGMPPLG-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H37FN2O/c1-18-10-12-26(13-11-18)16-23(2,3)17-27-21-8-9-22(27)15-24(28,14-21)19-4-6-20(25)7-5-19/h4-7,18,21-22,28H,8-17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 388.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperidin-1-yl)propyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).