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-propan-2-ylpiperazin-1-yl]ethanone

C105H141Br3Cl3N15O6 — CID 158031981

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-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/3C35H47BrClN5O2/c3*1-23(2)32-22-41(16-17-42(32)33(44)18-25-8-12-39(13-9-25)24(3)43)30-10-14-40(15-11-30)35-31-7-6-29(37)20-26(31)4-5-27-19-28(36)21-38-34(27)35/h3*6-7,19-21,23,25,30,32,35H,4-5,8-18,22H2,1-3H3/t3*32-,35?/m111/s1
InChIKeyFHHFBWOTDUFJKC-OIFGVFLQSA-N
MW2055.45 g/mol
LogP17.90
Rot. Bonds15

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 158031981) has the molecular formula C105H141Br3Cl3N15O6 and a molecular weight of 2055.45 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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]ethanone
PubChem CID158031981
Molecular FormulaC105H141Br3Cl3N15O6
Molecular Weight2055.45 g/mol
Exact Mass2049.78
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-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/3C35H47BrClN5O2/c3*1-23(2)32-22-41(16-17-42(32)33(44)18-25-8-12-39(13-9-25)24(3)43)30-10-14-40(15-11-30)35-31-7-6-29(37)20-26(31)4-5-27-19-28(36)21-38-34(27)35/h3*6-7,19-21,23,25,30,32,35H,4-5,8-18,22H2,1-3H3/t3*32-,35?/m111/s1
InChIKeyFHHFBWOTDUFJKC-OIFGVFLQSA-N
XLogP17.90
TPSA179.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002055.45
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-propan-2-ylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[2-[(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-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 11621723
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-propan-2-ylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 58635518
4-[2-[(2R)-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-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10484888
1-[4-[(2R)-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]-2-(1-methylpiperidin-4-yl)ethanone
CID 10721003
1-[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]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 23577627
4-[2-[4-[(2R)-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]-2-oxoethyl]piperidine-1-carboxamide
CID 10698121
4-[2-[4-[(2R)-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]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[4-[(2S)-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]-2-oxoethyl]piperidine-1-carboxamide
CID 162076677
2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone
CID 10371319
4-[2-[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]-2-oxoethyl]-N-propylpiperidine-1-carboxamide
CID 10769930
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-one;ethyl (2R)-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]-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate;ethyl (2R)-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]piperazine-2-carboxylate
CID 159887455
4-[2-[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]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide
CID 10699044
2-(1-acetylpiperidin-4-yl)-1-[4-(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 10790910

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]ethanone (CID 158031981) 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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2C(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-propan-2-ylpiperazin-1-yl]ethanone?
The InChIKey is FHHFBWOTDUFJKC-OIFGVFLQSA-N. The full InChI is InChI=1S/3C35H47BrClN5O2/c3*1-23(2)32-22-41(16-17-42(32)33(44)18-25-8-12-39(13-9-25)24(3)43)30-10-14-40(15-11-30)35-31-7-6-29(37)20-26(31)4-5-27-19-28(36)21-38-34(27)35/h3*6-7,19-21,23,25,30,32,35H,4-5,8-18,22H2,1-3H3/t3*32-,35?/m111/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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 2055.45 g/mol, XLogP of 17.90, 15 rotatable bonds, 0 hydrogen bond donors, and 15 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-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158031981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).