5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride

C16H19Br3ClN3 — CID 118389032

IUPAC5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride
SMILESCN1CCC(c2nc3c(Br)c(Br)c(Br)c4c3n2CCC4)CC1.Cl
InChIInChI=1S/C16H18Br3N3.ClH/c1-21-7-4-9(5-8-21)16-20-14-13(19)12(18)11(17)10-3-2-6-22(16)15(10)14;/h9H,2-8H2,1H3;1H
InChIKeyXQRDRPCEORLNLO-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.50
Rot. Bonds1

About 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride

5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride (PubChem CID 118389032) has the molecular formula C16H19Br3ClN3 and a molecular weight of 528.51 g/mol. Its IUPAC name is 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride.

Molecular Properties

Compound Name5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride
PubChem CID118389032
Molecular FormulaC16H19Br3ClN3
Molecular Weight528.51 g/mol
Exact Mass524.88
IUPAC Name5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride
SMILESCN1CCC(c2nc3c(Br)c(Br)c(Br)c4c3n2CCC4)CC1.Cl
InChIInChI=1S/C16H18Br3N3.ClH/c1-21-7-4-9(5-8-21)16-20-14-13(19)12(18)11(17)10-3-2-6-22(16)15(10)14;/h9H,2-8H2,1H3;1H
InChIKeyXQRDRPCEORLNLO-UHFFFAOYSA-N
XLogP5.50
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride?
The IUPAC name of 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride (CID 118389032) is 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride.
What is the SMILES notation for 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride?
The canonical SMILES for 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride is CN1CCC(c2nc3c(Br)c(Br)c(Br)c4c3n2CCC4)CC1.Cl.
What is the InChIKey of 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride?
The InChIKey is XQRDRPCEORLNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br3N3.ClH/c1-21-7-4-9(5-8-21)16-20-14-13(19)12(18)11(17)10-3-2-6-22(16)15(10)14;/h9H,2-8H2,1H3;1H.
What are the key properties of 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride?
5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride has a molecular weight of 528.51 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-tribromo-2-(1-methylpiperidin-4-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride is sourced from PubChem (CID 118389032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).