2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone

C36H49BrClN5O2 — CID 11686250

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone
SMILESCCCC[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(C)=O)CC1
InChIInChI=1S/C36H49BrClN5O2/c1-3-4-5-32-24-42(18-19-43(32)34(45)20-26-10-14-40(15-11-26)25(2)44)31-12-16-41(17-13-31)36-33-9-8-30(38)22-27(33)6-7-28-21-29(37)23-39-35(28)36/h8-9,21-23,26,31-32,36H,3-7,10-20,24H2,1-2H3/t32-,36?/m0/s1
InChIKeyAABGPZNGVBHCJV-URKOMERPSA-N
MW699.18 g/mol
LogP6.50
Rot. Bonds7

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone (PubChem CID 11686250) has the molecular formula C36H49BrClN5O2 and a molecular weight of 699.18 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone
PubChem CID11686250
Molecular FormulaC36H49BrClN5O2
Molecular Weight699.18 g/mol
Exact Mass697.28
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone
SMILESCCCC[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(C)=O)CC1
InChIInChI=1S/C36H49BrClN5O2/c1-3-4-5-32-24-42(18-19-43(32)34(45)20-26-10-14-40(15-11-26)25(2)44)31-12-16-41(17-13-31)36-33-9-8-30(38)22-27(33)6-7-28-21-29(37)23-39-35(28)36/h8-9,21-23,26,31-32,36H,3-7,10-20,24H2,1-2H3/t32-,36?/m0/s1
InChIKeyAABGPZNGVBHCJV-URKOMERPSA-N
XLogP6.50
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.18
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone (CID 11686250) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone is CCCC[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(C)=O)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone?
The InChIKey is AABGPZNGVBHCJV-URKOMERPSA-N. The full InChI is InChI=1S/C36H49BrClN5O2/c1-3-4-5-32-24-42(18-19-43(32)34(45)20-26-10-14-40(15-11-26)25(2)44)31-12-16-41(17-13-31)36-33-9-8-30(38)22-27(33)6-7-28-21-29(37)23-39-35(28)36/h8-9,21-23,26,31-32,36H,3-7,10-20,24H2,1-2H3/t32-,36?/m0/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone has a molecular weight of 699.18 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-butylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11686250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).