6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C16H20BrN3 — CID 116983946

IUPAC6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESBrc1cc2c3c(c1)c(CN1CCNCC1)cn3CCC2
InChIInChI=1S/C16H20BrN3/c17-14-8-12-2-1-5-20-11-13(15(9-14)16(12)20)10-19-6-3-18-4-7-19/h8-9,11,18H,1-7,10H2
InChIKeyTZDOISNCAXRWIJ-UHFFFAOYSA-N
MW334.26 g/mol
LogP2.76
Rot. Bonds2

About 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 116983946) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID116983946
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESBrc1cc2c3c(c1)c(CN1CCNCC1)cn3CCC2
InChIInChI=1S/C16H20BrN3/c17-14-8-12-2-1-5-20-11-13(15(9-14)16(12)20)10-19-6-3-18-4-7-19/h8-9,11,18H,1-7,10H2
InChIKeyTZDOISNCAXRWIJ-UHFFFAOYSA-N
XLogP2.76
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene 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

[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983982
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993
3-(piperazin-1-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
CID 82510231
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
CID 117174683
N-methyl-1-(6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methanamine
CID 178168469
8-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 82510182
3-bromo-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983615
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
2-(3-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)ethanethiol
CID 116983551
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
1-[(3-bromo-2,5-difluorophenyl)methyl]piperazine
CID 117470195

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 116983946) is 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Brc1cc2c3c(c1)c(CN1CCNCC1)cn3CCC2.
What is the InChIKey of 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is TZDOISNCAXRWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c17-14-8-12-2-1-5-20-11-13(15(9-14)16(12)20)10-19-6-3-18-4-7-19/h8-9,11,18H,1-7,10H2.
What are the key properties of 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 334.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(piperazin-1-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 116983946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).