bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride

C38H44Br2Cl2N4 — CID 173158921

IUPACbis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
SMILESBrc1cccc(CN2CC3Cc4ccccc4CC2CN3)c1.Brc1cccc(CN2CC3Cc4ccccc4CC2CN3)c1.Cl.Cl
InChIInChI=1S/2C19H21BrN2.2ClH/c2*20-17-7-3-4-14(8-17)12-22-13-18-9-15-5-1-2-6-16(15)10-19(22)11-21-18;;/h2*1-8,18-19,21H,9-13H2;2*1H
InChIKeyOBWGHZVKFOXQSS-UHFFFAOYSA-N
MW787.51 g/mol
LogP7.62
Rot. Bonds4

About bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride

bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride (PubChem CID 173158921) has the molecular formula C38H44Br2Cl2N4 and a molecular weight of 787.51 g/mol. Its IUPAC name is bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride.

Molecular Properties

Compound Namebis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
PubChem CID173158921
Molecular FormulaC38H44Br2Cl2N4
Molecular Weight787.51 g/mol
Exact Mass784.13
IUPAC Namebis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
SMILESBrc1cccc(CN2CC3Cc4ccccc4CC2CN3)c1.Brc1cccc(CN2CC3Cc4ccccc4CC2CN3)c1.Cl.Cl
InChIInChI=1S/2C19H21BrN2.2ClH/c2*20-17-7-3-4-14(8-17)12-22-13-18-9-15-5-1-2-6-16(15)10-19(22)11-21-18;;/h2*1-8,18-19,21H,9-13H2;2*1H
InChIKeyOBWGHZVKFOXQSS-UHFFFAOYSA-N
XLogP7.62
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.51
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methyl]-2-azabicyclo[2.1.1]hexane
CID 84707605
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone
CID 91212891
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
(1R,10R)-11-[(3-fluorophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 25018533
1-[(3-bromophenyl)methyl]-2-cyclopropyl-5-propan-2-ylpiperazine
CID 64838844
(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene
CID 25019318
4-bromo-1-[(3-bromophenyl)methyl]-2-methylpyrrolidine
CID 130992812
(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 10043805
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
2-[(3-bromophenyl)methyl]-2,3-dihydro-1H-indole
CID 65041795

Frequently Asked Questions

What is the IUPAC name of bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride?
The IUPAC name of bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride (CID 173158921) is bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride.
What is the SMILES notation for bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride?
The canonical SMILES for bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride is Brc1cccc(CN2CC3Cc4ccccc4CC2CN3)c1.Brc1cccc(CN2CC3Cc4ccccc4CC2CN3)c1.Cl.Cl.
What is the InChIKey of bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride?
The InChIKey is OBWGHZVKFOXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21BrN2.2ClH/c2*20-17-7-3-4-14(8-17)12-22-13-18-9-15-5-1-2-6-16(15)10-19(22)11-21-18;;/h2*1-8,18-19,21H,9-13H2;2*1H.
What are the key properties of bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride?
bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride has a molecular weight of 787.51 g/mol, XLogP of 7.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride is sourced from PubChem (CID 173158921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).