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

C13H14ClN7 — CID 71547932

IUPAC12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(Cl)cc3c3ncnn23)CC1
InChIInChI=1S/C13H14ClN7/c1-19-2-4-20(5-3-19)13-18-11-10(6-9(14)7-15-11)12-16-8-17-21(12)13/h6-8H,2-5H2,1H3
InChIKeyJAXUIZVKVLIYLB-UHFFFAOYSA-N
MW303.76 g/mol
LogP1.08
Rot. Bonds1

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

12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 71547932) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID71547932
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(Cl)cc3c3ncnn23)CC1
InChIInChI=1S/C13H14ClN7/c1-19-2-4-20(5-3-19)13-18-11-10(6-9(14)7-15-11)12-16-8-17-21(12)13/h6-8H,2-5H2,1H3
InChIKeyJAXUIZVKVLIYLB-UHFFFAOYSA-N
XLogP1.08
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 71547932) is 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is CN1CCN(c2nc3ncc(Cl)cc3c3ncnn23)CC1.
What is the InChIKey of 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is JAXUIZVKVLIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7/c1-19-2-4-20(5-3-19)13-18-11-10(6-9(14)7-15-11)12-16-8-17-21(12)13/h6-8H,2-5H2,1H3.
What are the key properties of 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 303.76 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-(4-methylpiperazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 71547932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).