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-tert-butylpiperazin-1-yl]ethanone

C36H49BrClN5O2 — CID 11679232

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-tert-butylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C36H49BrClN5O2/c1-24(44)40-13-9-25(10-14-40)19-33(45)43-18-17-42(23-32(43)36(2,3)4)30-11-15-41(16-12-30)35-31-8-7-29(38)21-26(31)5-6-27-20-28(37)22-39-34(27)35/h7-8,20-22,25,30,32,35H,5-6,9-19,23H2,1-4H3/t32-,35?/m1/s1
InChIKeyXGTOWHJYUKURTO-WXZYJURRSA-N
MW699.18 g/mol
LogP6.36
Rot. Bonds4

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-tert-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-tert-butylpiperazin-1-yl]ethanone (PubChem CID 11679232) 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-tert-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-tert-butylpiperazin-1-yl]ethanone
PubChem CID11679232
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-tert-butylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C36H49BrClN5O2/c1-24(44)40-13-9-25(10-14-40)19-33(45)43-18-17-42(23-32(43)36(2,3)4)30-11-15-41(16-12-30)35-31-8-7-29(38)21-26(31)5-6-27-20-28(37)22-39-34(27)35/h7-8,20-22,25,30,32,35H,5-6,9-19,23H2,1-4H3/t32-,35?/m1/s1
InChIKeyXGTOWHJYUKURTO-WXZYJURRSA-N
XLogP6.36
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.18
LogP ≤ 56.36
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-tert-butylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-tert-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-tert-butylpiperazin-1-yl]ethanone (CID 11679232) 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-tert-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-tert-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-tert-butylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)(C)C)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-tert-butylpiperazin-1-yl]ethanone?
The InChIKey is XGTOWHJYUKURTO-WXZYJURRSA-N. The full InChI is InChI=1S/C36H49BrClN5O2/c1-24(44)40-13-9-25(10-14-40)19-33(45)43-18-17-42(23-32(43)36(2,3)4)30-11-15-41(16-12-30)35-31-8-7-29(38)21-26(31)5-6-27-20-28(37)22-39-34(27)35/h7-8,20-22,25,30,32,35H,5-6,9-19,23H2,1-4H3/t32-,35?/m1/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-tert-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-tert-butylpiperazin-1-yl]ethanone has a molecular weight of 699.18 g/mol, XLogP of 6.36, 4 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-tert-butylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11679232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).