1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen

C100H135N5O9 — CID 158295436

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(O)(Cc2ccccc2)C2CN3CCC2CC3)cc1.Cc1ccccc1C(O)(CCc1ccccc1)C1CN2CCC1CC2.O=C(O)CNC(=O)c1ccccc1CCC(O)(c1ccccc1)C1CN2CCC1CC2.OC(CCc1ccccc1OC1CCOCC1)(c1ccccc1)C1CN2CCC1CC2.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H35NO3.C25H30N2O4.C25H33NO.C23H29NO.4H2/c29-27(23-7-2-1-3-8-23,25-20-28-16-11-21(25)12-17-28)15-10-22-6-4-5-9-26(22)31-24-13-18-30-19-14-24;28-23(29)16-26-24(30)21-9-5-4-6-18(21)10-13-25(31,20-7-2-1-3-8-20)22-17-27-14-11-19(22)12-15-27;1-24(2,3)21-9-11-22(12-10-21)25(27,17-19-7-5-4-6-8-19)23-18-26-15-13-20(23)14-16-26;1-18-7-5-6-10-21(18)23(25,14-11-19-8-3-2-4-9-19)22-17-24-15-12-20(22)13-16-24;;;;/h1-9,21,24-25,29H,10-20H2;1-9,19,22,31H,10-17H2,(H,26,30)(H,28,29);4-12,20,23,27H,13-18H2,1-3H3;2-10,20,22,25H,11-17H2,1H3;4*1H
InChIKeyGLVUESSSBFOMKD-UHFFFAOYSA-N
MW1551.21 g/mol
LogP16.97
Rot. Bonds24

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen

1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen (PubChem CID 158295436) has the molecular formula C100H135N5O9 and a molecular weight of 1551.21 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen
PubChem CID158295436
Molecular FormulaC100H135N5O9
Molecular Weight1551.21 g/mol
Exact Mass1550.03
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(O)(Cc2ccccc2)C2CN3CCC2CC3)cc1.Cc1ccccc1C(O)(CCc1ccccc1)C1CN2CCC1CC2.O=C(O)CNC(=O)c1ccccc1CCC(O)(c1ccccc1)C1CN2CCC1CC2.OC(CCc1ccccc1OC1CCOCC1)(c1ccccc1)C1CN2CCC1CC2.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H35NO3.C25H30N2O4.C25H33NO.C23H29NO.4H2/c29-27(23-7-2-1-3-8-23,25-20-28-16-11-21(25)12-17-28)15-10-22-6-4-5-9-26(22)31-24-13-18-30-19-14-24;28-23(29)16-26-24(30)21-9-5-4-6-18(21)10-13-25(31,20-7-2-1-3-8-20)22-17-27-14-11-19(22)12-15-27;1-24(2,3)21-9-11-22(12-10-21)25(27,17-19-7-5-4-6-8-19)23-18-26-15-13-20(23)14-16-26;1-18-7-5-6-10-21(18)23(25,14-11-19-8-3-2-4-9-19)22-17-24-15-12-20(22)13-16-24;;;;/h1-9,21,24-25,29H,10-20H2;1-9,19,22,31H,10-17H2,(H,26,30)(H,28,29);4-12,20,23,27H,13-18H2,1-3H3;2-10,20,22,25H,11-17H2,1H3;4*1H
InChIKeyGLVUESSSBFOMKD-UHFFFAOYSA-N
XLogP16.97
TPSA178.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001551.21
LogP ≤ 516.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen (CID 158295436) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen is CC(C)(C)c1ccc(C(O)(Cc2ccccc2)C2CN3CCC2CC3)cc1.Cc1ccccc1C(O)(CCc1ccccc1)C1CN2CCC1CC2.O=C(O)CNC(=O)c1ccccc1CCC(O)(c1ccccc1)C1CN2CCC1CC2.OC(CCc1ccccc1OC1CCOCC1)(c1ccccc1)C1CN2CCC1CC2.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen?
The InChIKey is GLVUESSSBFOMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3.C25H30N2O4.C25H33NO.C23H29NO.4H2/c29-27(23-7-2-1-3-8-23,25-20-28-16-11-21(25)12-17-28)15-10-22-6-4-5-9-26(22)31-24-13-18-30-19-14-24;28-23(29)16-26-24(30)21-9-5-4-6-18(21)10-13-25(31,20-7-2-1-3-8-20)22-17-27-14-11-19(22)12-15-27;1-24(2,3)21-9-11-22(12-10-21)25(27,17-19-7-5-4-6-8-19)23-18-26-15-13-20(23)14-16-26;1-18-7-5-6-10-21(18)23(25,14-11-19-8-3-2-4-9-19)22-17-24-15-12-20(22)13-16-24;;;;/h1-9,21,24-25,29H,10-20H2;1-9,19,22,31H,10-17H2,(H,26,30)(H,28,29);4-12,20,23,27H,13-18H2,1-3H3;2-10,20,22,25H,11-17H2,1H3;4*1H.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen?
1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen has a molecular weight of 1551.21 g/mol, XLogP of 16.97, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-tert-butylphenyl)-2-phenylethanol;2-[[2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-3-hydroxy-3-phenylpropyl]benzoyl]amino]acetic acid;1-(1-azabicyclo[2.2.2]octan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol;1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[2-(oxan-4-yloxy)phenyl]-1-phenylpropan-1-ol;molecular hydrogen is sourced from PubChem (CID 158295436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).