2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

C136H150Br8Cl5N18O9+ — CID 158033235

IUPAC2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCN([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1
InChIInChI=1S/2C28H31BrClN3O2.2C27H31Br2ClN4O2.C26H26Br2ClN4O/c2*1-18(34)32-10-6-19(7-11-32)14-26(35)33-12-8-20(9-13-33)27-25-5-4-24(30)16-21(25)2-3-22-15-23(29)17-31-28(22)27;2*1-17(35)32-8-6-18(7-9-32)14-24(36)33-10-12-34(13-11-33)27-22-4-5-23(30)25(29)21(22)3-2-19-15-20(28)16-31-26(19)27;1-31-8-6-17(7-9-31)14-23(34)32-10-12-33(13-11-32)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-30-25(18)26/h2*2-5,15-17,19-20,27H,6-14H2,1H3;2*4-5,15-16,18,27H,2-3,6-14H2,1H3;4-9,15-16,26H,2-3,10-14H2,1H3/q;;;;+1/t4*27-;26-/m10101/s1
InChIKeyAKYSSFZOEFZTOW-MORQQGMMSA-N
MW2997.31 g/mol
LogP27.14
Rot. Bonds15

About 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 158033235) has the molecular formula C136H150Br8Cl5N18O9+ and a molecular weight of 2997.31 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
PubChem CID158033235
Molecular FormulaC136H150Br8Cl5N18O9+
Molecular Weight2997.31 g/mol
Exact Mass2985.37
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCN([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1
InChIInChI=1S/2C28H31BrClN3O2.2C27H31Br2ClN4O2.C26H26Br2ClN4O/c2*1-18(34)32-10-6-19(7-11-32)14-26(35)33-12-8-20(9-13-33)27-25-5-4-24(30)16-21(25)2-3-22-15-23(29)17-31-28(22)27;2*1-17(35)32-8-6-18(7-9-32)14-24(36)33-10-12-34(13-11-33)27-22-4-5-23(30)25(29)21(22)3-2-19-15-20(28)16-31-26(19)27;1-31-8-6-17(7-9-31)14-23(34)32-10-12-33(13-11-32)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-30-25(18)26/h2*2-5,15-17,19-20,27H,6-14H2,1H3;2*4-5,15-16,18,27H,2-3,6-14H2,1H3;4-9,15-16,26H,2-3,10-14H2,1H3/q;;;;+1/t4*27-;26-/m10101/s1
InChIKeyAKYSSFZOEFZTOW-MORQQGMMSA-N
XLogP27.14
TPSA260.84 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms176
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002997.31
LogP ≤ 527.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (CID 158033235) is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is CC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ccc(Cl)cc4C=Cc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.CC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1.C[n+]1ccc(CC(=O)N2CCN([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?
The InChIKey is AKYSSFZOEFZTOW-MORQQGMMSA-N. The full InChI is InChI=1S/2C28H31BrClN3O2.2C27H31Br2ClN4O2.C26H26Br2ClN4O/c2*1-18(34)32-10-6-19(7-11-32)14-26(35)33-12-8-20(9-13-33)27-25-5-4-24(30)16-21(25)2-3-22-15-23(29)17-31-28(22)27;2*1-17(35)32-8-6-18(7-9-32)14-24(36)33-10-12-34(13-11-33)27-22-4-5-23(30)25(29)21(22)3-2-19-15-20(28)16-31-26(19)27;1-31-8-6-17(7-9-31)14-23(34)32-10-12-33(13-11-32)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-30-25(18)26/h2*2-5,15-17,19-20,27H,6-14H2,1H3;2*4-5,15-16,18,27H,2-3,6-14H2,1H3;4-9,15-16,26H,2-3,10-14H2,1H3/q;;;;+1/t4*27-;26-/m10101/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?
2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 2997.31 g/mol, XLogP of 27.14, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 158033235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).