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

C35H47BrClN5O2 — CID 11636145

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
InChIInChI=1S/C35H47BrClN5O2/c1-23(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/h6-7,19-21,23,25,30,32,35H,4-5,8-18,22H2,1-3H3/t32-,35?/m1/s1
InChIKeyYGVMOWMGBSDSAA-WXZYJURRSA-N
MW685.15 g/mol
LogP5.97
Rot. Bonds5

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 11636145) has the molecular formula C35H47BrClN5O2 and a molecular weight of 685.15 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 CID11636145
Molecular FormulaC35H47BrClN5O2
Molecular Weight685.15 g/mol
Exact Mass683.26
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
InChIInChI=1S/C35H47BrClN5O2/c1-23(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/h6-7,19-21,23,25,30,32,35H,4-5,8-18,22H2,1-3H3/t32-,35?/m1/s1
InChIKeyYGVMOWMGBSDSAA-WXZYJURRSA-N
XLogP5.97
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.15
LogP ≤ 55.97
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-propan-2-ylpiperazin-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-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 11636145) 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.
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 YGVMOWMGBSDSAA-WXZYJURRSA-N. The full InChI is InChI=1S/C35H47BrClN5O2/c1-23(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/h6-7,19-21,23,25,30,32,35H,4-5,8-18,22H2,1-3H3/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-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 685.15 g/mol, XLogP of 5.97, 5 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-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11636145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).