6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C21H24BrClN2O2 — CID 18722690

IUPAC6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCN1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1COO
InChIInChI=1S/C21H24BrClN2O2/c1-25-7-6-14(10-18(25)12-27-26)20-19-5-4-17(23)9-13(19)2-3-15-8-16(22)11-24-21(15)20/h4-5,8-9,11,14,18,20,26H,2-3,6-7,10,12H2,1H3
InChIKeyRACFHNFBPPVJRS-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.93
Rot. Bonds3

About 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 18722690) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID18722690
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCN1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1COO
InChIInChI=1S/C21H24BrClN2O2/c1-25-7-6-14(10-18(25)12-27-26)20-19-5-4-17(23)9-13(19)2-3-15-8-16(22)11-24-21(15)20/h4-5,8-9,11,14,18,20,26H,2-3,6-7,10,12H2,1H3
InChIKeyRACFHNFBPPVJRS-UHFFFAOYSA-N
XLogP4.93
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Related Compounds

6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 18713086
(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59880724
[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]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 59880665
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone
CID 163962174
N-[1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 91031534
(2-aminophenyl)-[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]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
CID 158560073
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 14340294
6-bromo-13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 18715405
ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-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]piperidine-1-carboxylate
CID 59884709
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
(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
CID 142002599
1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one
CID 59157843

Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 18722690) is 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CN1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1COO.
What is the InChIKey of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is RACFHNFBPPVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c1-25-7-6-14(10-18(25)12-27-26)20-19-5-4-17(23)9-13(19)2-3-15-8-16(22)11-24-21(15)20/h4-5,8-9,11,14,18,20,26H,2-3,6-7,10,12H2,1H3.
What are the key properties of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 451.79 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 18722690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).