2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone

C39H47BrClN5O2 — CID 11700484

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2Cc2ccccc2)CC1
InChIInChI=1S/C39H47BrClN5O2/c1-27(47)43-15-11-29(12-16-43)22-37(48)46-20-19-45(26-35(46)21-28-5-3-2-4-6-28)34-13-17-44(18-14-34)39-36-10-9-33(41)24-30(36)7-8-31-23-32(40)25-42-38(31)39/h2-6,9-10,23-25,29,34-35,39H,7-8,11-22,26H2,1H3/t35-,39?/m0/s1
InChIKeyKJKBQUQNYLXULF-DIHCPYQKSA-N
MW733.20 g/mol
LogP6.55
Rot. Bonds6

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone (PubChem CID 11700484) has the molecular formula C39H47BrClN5O2 and a molecular weight of 733.20 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone
PubChem CID11700484
Molecular FormulaC39H47BrClN5O2
Molecular Weight733.20 g/mol
Exact Mass731.26
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2Cc2ccccc2)CC1
InChIInChI=1S/C39H47BrClN5O2/c1-27(47)43-15-11-29(12-16-43)22-37(48)46-20-19-45(26-35(46)21-28-5-3-2-4-6-28)34-13-17-44(18-14-34)39-36-10-9-33(41)24-30(36)7-8-31-23-32(40)25-42-38(31)39/h2-6,9-10,23-25,29,34-35,39H,7-8,11-22,26H2,1H3/t35-,39?/m0/s1
InChIKeyKJKBQUQNYLXULF-DIHCPYQKSA-N
XLogP6.55
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.20
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone (CID 11700484) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C3CCN(C4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)C[C@@H]2Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone?
The InChIKey is KJKBQUQNYLXULF-DIHCPYQKSA-N. The full InChI is InChI=1S/C39H47BrClN5O2/c1-27(47)43-15-11-29(12-16-43)22-37(48)46-20-19-45(26-35(46)21-28-5-3-2-4-6-28)34-13-17-44(18-14-34)39-36-10-9-33(41)24-30(36)7-8-31-23-32(40)25-42-38(31)39/h2-6,9-10,23-25,29,34-35,39H,7-8,11-22,26H2,1H3/t35-,39?/m0/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-benzyl-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]ethanone has a molecular weight of 733.20 g/mol, XLogP of 6.55, 6 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)-2-benzyl-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]ethanone is sourced from PubChem (CID 11700484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).