1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone

C97H129Br3N12O7 — CID 161299665

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone
SMILESCC(O)c1ccc(C(=O)C2CN3CCC2CC3)cc1.CN(C)c1c(Br)cc(C(=O)C2CN3CCC2CC3)cc1Br.CN(C)c1ccc(C(=O)C2CN3CCC2CC3)cc1Br.CN1CCN(C)c2cc(C(=O)C3CN4CCC3CC4)ccc21.Cc1cc(C(=O)C2CN3CCC2CC3)ccc1N(C)C.Cc1ncccc1C(=O)C1CN2CCC1CC2
InChIInChI=1S/C18H25N3O.C17H24N2O.C16H20Br2N2O.C16H21BrN2O.C16H21NO2.C14H18N2O/c1-19-9-10-20(2)17-11-14(3-4-16(17)19)18(22)15-12-21-7-5-13(15)6-8-21;1-12-10-14(4-5-16(12)18(2)3)17(20)15-11-19-8-6-13(15)7-9-19;1-19(2)15-13(17)7-11(8-14(15)18)16(21)12-9-20-5-3-10(12)4-6-20;1-18(2)15-4-3-12(9-14(15)17)16(20)13-10-19-7-5-11(13)6-8-19;1-11(18)12-2-4-14(5-3-12)16(19)15-10-17-8-6-13(15)7-9-17;1-10-12(3-2-6-15-10)14(17)13-9-16-7-4-11(13)5-8-16/h3-4,11,13,15H,5-10,12H2,1-2H3;4-5,10,13,15H,6-9,11H2,1-3H3;7-8,10,12H,3-6,9H2,1-2H3;3-4,9,11,13H,5-8,10H2,1-2H3;2-5,11,13,15,18H,6-10H2,1H3;2-3,6,11,13H,4-5,7-9H2,1H3
InChIKeyVHKZKPUVKSJEBU-UHFFFAOYSA-N
MW1814.89 g/mol
LogP15.70
Rot. Bonds16

About 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone

1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone (PubChem CID 161299665) has the molecular formula C97H129Br3N12O7 and a molecular weight of 1814.89 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone
PubChem CID161299665
Molecular FormulaC97H129Br3N12O7
Molecular Weight1814.89 g/mol
Exact Mass1810.77
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone
SMILESCC(O)c1ccc(C(=O)C2CN3CCC2CC3)cc1.CN(C)c1c(Br)cc(C(=O)C2CN3CCC2CC3)cc1Br.CN(C)c1ccc(C(=O)C2CN3CCC2CC3)cc1Br.CN1CCN(C)c2cc(C(=O)C3CN4CCC3CC4)ccc21.Cc1cc(C(=O)C2CN3CCC2CC3)ccc1N(C)C.Cc1ncccc1C(=O)C1CN2CCC1CC2
InChIInChI=1S/C18H25N3O.C17H24N2O.C16H20Br2N2O.C16H21BrN2O.C16H21NO2.C14H18N2O/c1-19-9-10-20(2)17-11-14(3-4-16(17)19)18(22)15-12-21-7-5-13(15)6-8-21;1-12-10-14(4-5-16(12)18(2)3)17(20)15-11-19-8-6-13(15)7-9-19;1-19(2)15-13(17)7-11(8-14(15)18)16(21)12-9-20-5-3-10(12)4-6-20;1-18(2)15-4-3-12(9-14(15)17)16(20)13-10-19-7-5-11(13)6-8-19;1-11(18)12-2-4-14(5-3-12)16(19)15-10-17-8-6-13(15)7-9-17;1-10-12(3-2-6-15-10)14(17)13-9-16-7-4-11(13)5-8-16/h3-4,11,13,15H,5-10,12H2,1-2H3;4-5,10,13,15H,6-9,11H2,1-3H3;7-8,10,12H,3-6,9H2,1-2H3;3-4,9,11,13H,5-8,10H2,1-2H3;2-5,11,13,15,18H,6-10H2,1H3;2-3,6,11,13H,4-5,7-9H2,1H3
InChIKeyVHKZKPUVKSJEBU-UHFFFAOYSA-N
XLogP15.70
TPSA171.18 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.89
LogP ≤ 515.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone (CID 161299665) is 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone is CC(O)c1ccc(C(=O)C2CN3CCC2CC3)cc1.CN(C)c1c(Br)cc(C(=O)C2CN3CCC2CC3)cc1Br.CN(C)c1ccc(C(=O)C2CN3CCC2CC3)cc1Br.CN1CCN(C)c2cc(C(=O)C3CN4CCC3CC4)ccc21.Cc1cc(C(=O)C2CN3CCC2CC3)ccc1N(C)C.Cc1ncccc1C(=O)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone?
The InChIKey is VHKZKPUVKSJEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.C17H24N2O.C16H20Br2N2O.C16H21BrN2O.C16H21NO2.C14H18N2O/c1-19-9-10-20(2)17-11-14(3-4-16(17)19)18(22)15-12-21-7-5-13(15)6-8-21;1-12-10-14(4-5-16(12)18(2)3)17(20)15-11-19-8-6-13(15)7-9-19;1-19(2)15-13(17)7-11(8-14(15)18)16(21)12-9-20-5-3-10(12)4-6-20;1-18(2)15-4-3-12(9-14(15)17)16(20)13-10-19-7-5-11(13)6-8-19;1-11(18)12-2-4-14(5-3-12)16(19)15-10-17-8-6-13(15)7-9-17;1-10-12(3-2-6-15-10)14(17)13-9-16-7-4-11(13)5-8-16/h3-4,11,13,15H,5-10,12H2,1-2H3;4-5,10,13,15H,6-9,11H2,1-3H3;7-8,10,12H,3-6,9H2,1-2H3;3-4,9,11,13H,5-8,10H2,1-2H3;2-5,11,13,15,18H,6-10H2,1H3;2-3,6,11,13H,4-5,7-9H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone?
1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone has a molecular weight of 1814.89 g/mol, XLogP of 15.70, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[3-bromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[3,5-dibromo-4-(dimethylamino)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(dimethylamino)-3-methylphenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanone;1-azabicyclo[2.2.2]octan-3-yl-[4-(1-hydroxyethyl)phenyl]methanone;1-azabicyclo[2.2.2]octan-3-yl-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 161299665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).