2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

C53H61ClN8O3 — CID 91414849

About 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 91414849) has the molecular formula C53H61ClN8O3 and a molecular weight of 893.58 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
• PubChem CID: 91414849
• Molecular Formula: C53H61ClN8O3
• Molecular Weight: 893.58 g/mol
• Exact Mass: 892.46
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Cc2cccnc2)CC1
• InChI: InChI=1S/C27H33ClN4O2.C26H28N4O/c1-19(33)30-11-8-20(9-12-30)17-25(34)31-13-15-32(16-14-31)27-24-7-6-23(28)18-22(24)5-4-21-3-2-10-29-26(21)27;1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20/h2-3,6-7,10,18,20,27H,4-5,8-9,11-17H2,1H3;2-6,9-11,16,18,26H,7-8,12-15,17H2,1H3/t27-;26-/m00/s1
• InChIKey: GJBBUSNAOFOLKQ-VCAQKYALSA-N
• XLogP: 7.08
• TPSA: 106.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.58
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (CID 91414849) is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is CC(=O)N1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Cc2cccnc2)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?

The InChIKey is GJBBUSNAOFOLKQ-VCAQKYALSA-N. The full InChI is InChI=1S/C27H33ClN4O2.C26H28N4O/c1-19(33)30-11-8-20(9-12-30)17-25(34)31-13-15-32(16-14-31)27-24-7-6-23(28)18-22(24)5-4-21-3-2-10-29-26(21)27;1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20/h2-3,6-7,10,18,20,27H,4-5,8-9,11-17H2,1H3;2-6,9-11,16,18,26H,7-8,12-15,17H2,1H3/t27-;26-/m00/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?

2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 893.58 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2S)-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-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 91414849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).