2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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

C27H32BrClN4O2 — CID 10745444

IUPAC2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIInChI=1S/C27H32BrClN4O2/c1-18(34)31-8-6-19(7-9-31)14-25(35)32-10-12-33(13-11-32)27-24-5-4-23(29)16-20(24)2-3-21-15-22(28)17-30-26(21)27/h4-5,15-17,19,27H,2-3,6-14H2,1H3
InChIKeySEHLSBMUTCCSCL-UHFFFAOYSA-N
MW559.94 g/mol
LogP4.48
Rot. Bonds3

About 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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-(6-bromo-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 (PubChem CID 10745444) has the molecular formula C27H32BrClN4O2 and a molecular weight of 559.94 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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
PubChem CID10745444
Molecular FormulaC27H32BrClN4O2
Molecular Weight559.94 g/mol
Exact Mass558.14
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIInChI=1S/C27H32BrClN4O2/c1-18(34)31-8-6-19(7-9-31)14-25(35)32-10-12-33(13-11-32)27-24-5-4-23(29)16-20(24)2-3-21-15-22(28)17-30-26(21)27/h4-5,15-17,19,27H,2-3,6-14H2,1H3
InChIKeySEHLSBMUTCCSCL-UHFFFAOYSA-N
XLogP4.48
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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 (CID 10745444) is 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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 is CC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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?
The InChIKey is SEHLSBMUTCCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClN4O2/c1-18(34)31-8-6-19(7-9-31)14-25(35)32-10-12-33(13-11-32)27-24-5-4-23(29)16-20(24)2-3-21-15-22(28)17-30-26(21)27/h4-5,15-17,19,27H,2-3,6-14H2,1H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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-(6-bromo-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 has a molecular weight of 559.94 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[4-(6-bromo-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 is sourced from PubChem (CID 10745444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).