12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C12H13BrN8 — CID 71548498

IUPAC12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(Br)cc3n3nnnc23)CC1
InChIInChI=1S/C12H13BrN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3
InChIKeyYPOGNINXKRNIAQ-UHFFFAOYSA-N
MW349.20 g/mol
LogP0.58
Rot. Bonds1

About 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71548498) has the molecular formula C12H13BrN8 and a molecular weight of 349.20 g/mol. Its IUPAC name is 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71548498
Molecular FormulaC12H13BrN8
Molecular Weight349.20 g/mol
Exact Mass348.04
IUPAC Name12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(Br)cc3n3nnnc23)CC1
InChIInChI=1S/C12H13BrN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3
InChIKeyYPOGNINXKRNIAQ-UHFFFAOYSA-N
XLogP0.58
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

H4R antagonist 1
CID 71548412
7-(4-Prop-2-enylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10637485
6-(4-Methyl-piperazin-1-yl)-pyrido[3,2-e]pyrrolo[1,2-a]pyrazine
CID 19978038
6-Bromo-1H-1,2,3-triazolo[4,5-b]pyridine
CID 494193
Izuforant
CID 71547284
7-Piperazin-1-yl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10753377
4-(6-Bromoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 58221661
8-Methyl-4-(4-methyl-1-piperazinyl)pyrido[2,3-e][1,2,4]triazolo[4,3-a]pyrazine
CID 71547597
8-Chloro-4-(4-methyl-1-piperazinyl)pyrido[2,3-e][1,2,4]triazolo[4,3-a]pyrazine
CID 71547678
8-Bromo-4-(4-methyl-1-piperazinyl)pyrido[2,3-e][1,2,4]triazolo[4,3-a]pyrazine
CID 71547683
4-(4-Methyl-1-piperazinyl)pyrido[2,3-e][1,2,4]triazolo[4,3-a]pyrazine-8-carbonitrile
CID 71547685
8-Iodo-4-(4-methyl-1-piperazinyl)pyrido[2,3-e][1,2,4]triazolo[4,3-a]pyrazine
CID 71548027

Frequently Asked Questions

What is the IUPAC name of 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71548498) is 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CN1CCN(c2nc3ncc(Br)cc3n3nnnc23)CC1.
What is the InChIKey of 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is YPOGNINXKRNIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3.
What are the key properties of 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 349.20 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71548498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).