1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone

C107H152FN23O6 — CID 162132234

IUPAC1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
SMILESCN(C)C1CCCN(C(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)CC1.CN1[C@H]2CC[C@@H]1CN(C(=O)C13CC4CC(C1)CC(n1cncn1)(C4)C3)CC2.NC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(O)(C4)C3)C1.O=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2.O=C(N1CCN(Cc2ccccn2)CC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C23H30N6O.C21H27FN2O2.2C21H31N5O.C21H33N5O/c30-21(28-7-5-27(6-8-28)14-20-3-1-2-4-25-20)22-10-18-9-19(11-22)13-23(12-18,15-22)29-17-24-16-26-29;22-17-3-1-14(2-4-17)21(10-19(25)24-11-18(23)12-24)15-5-13-6-16(21)9-20(26,7-13)8-15;1-24-17-2-3-18(24)11-25(5-4-17)19(27)20-7-15-6-16(8-20)10-21(9-15,12-20)26-14-22-13-23-26;27-18(25-5-3-19(13-25)2-1-4-22-12-19)20-7-16-6-17(8-20)10-21(9-16,11-20)26-15-23-14-24-26;1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h1-4,16-19H,5-15H2;1-4,13,15-16,18,26H,5-12,23H2;13-18H,2-12H2,1H3;14-17,22H,1-13H2;14-18H,3-13H2,1-2H3/t;;15?,16?,17-,18+,20?,21?;;/m..0../s1
InChIKeyZIUSQZBCJAASNQ-CGCKKHOZSA-N
MW1875.55 g/mol
LogP11.47
Rot. Bonds14

About 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone

1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone (PubChem CID 162132234) has the molecular formula C107H152FN23O6 and a molecular weight of 1875.55 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone.

Molecular Properties

Compound Name1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
PubChem CID162132234
Molecular FormulaC107H152FN23O6
Molecular Weight1875.55 g/mol
Exact Mass1874.23
IUPAC Name1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
SMILESCN(C)C1CCCN(C(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)CC1.CN1[C@H]2CC[C@@H]1CN(C(=O)C13CC4CC(C1)CC(n1cncn1)(C4)C3)CC2.NC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(O)(C4)C3)C1.O=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2.O=C(N1CCN(Cc2ccccn2)CC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C23H30N6O.C21H27FN2O2.2C21H31N5O.C21H33N5O/c30-21(28-7-5-27(6-8-28)14-20-3-1-2-4-25-20)22-10-18-9-19(11-22)13-23(12-18,15-22)29-17-24-16-26-29;22-17-3-1-14(2-4-17)21(10-19(25)24-11-18(23)12-24)15-5-13-6-16(21)9-20(26,7-13)8-15;1-24-17-2-3-18(24)11-25(5-4-17)19(27)20-7-15-6-16(8-20)10-21(9-15,12-20)26-14-22-13-23-26;27-18(25-5-3-19(13-25)2-1-4-22-12-19)20-7-16-6-17(8-20)10-21(9-16,11-20)26-15-23-14-24-26;1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h1-4,16-19H,5-15H2;1-4,13,15-16,18,26H,5-12,23H2;13-18H,2-12H2,1H3;14-17,22H,1-13H2;14-18H,3-13H2,1-2H3/t;;15?,16?,17-,18+,20?,21?;;/m..0../s1
InChIKeyZIUSQZBCJAASNQ-CGCKKHOZSA-N
XLogP11.47
TPSA305.28 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.55
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The IUPAC name of 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone (CID 162132234) is 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone.
What is the SMILES notation for 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The canonical SMILES for 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone is CN(C)C1CCCN(C(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)CC1.CN1[C@H]2CC[C@@H]1CN(C(=O)C13CC4CC(C1)CC(n1cncn1)(C4)C3)CC2.NC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(O)(C4)C3)C1.O=C(N1CCC2(CCCNC2)C1)C12CC3CC(C1)CC(n1cncn1)(C3)C2.O=C(N1CCN(Cc2ccccn2)CC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The InChIKey is ZIUSQZBCJAASNQ-CGCKKHOZSA-N. The full InChI is InChI=1S/C23H30N6O.C21H27FN2O2.2C21H31N5O.C21H33N5O/c30-21(28-7-5-27(6-8-28)14-20-3-1-2-4-25-20)22-10-18-9-19(11-22)13-23(12-18,15-22)29-17-24-16-26-29;22-17-3-1-14(2-4-17)21(10-19(25)24-11-18(23)12-24)15-5-13-6-16(21)9-20(26,7-13)8-15;1-24-17-2-3-18(24)11-25(5-4-17)19(27)20-7-15-6-16(8-20)10-21(9-15,12-20)26-14-22-13-23-26;27-18(25-5-3-19(13-25)2-1-4-22-12-19)20-7-16-6-17(8-20)10-21(9-16,11-20)26-15-23-14-24-26;1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h1-4,16-19H,5-15H2;1-4,13,15-16,18,26H,5-12,23H2;13-18H,2-12H2,1H3;14-17,22H,1-13H2;14-18H,3-13H2,1-2H3/t;;15?,16?,17-,18+,20?,21?;;/m..0../s1.
What are the key properties of 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone has a molecular weight of 1875.55 g/mol, XLogP of 11.47, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoazetidin-1-yl)-2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]ethanone;2,9-diazaspiro[4.5]decan-2-yl-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(dimethylamino)azepan-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone;[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone is sourced from PubChem (CID 162132234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).