11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C13H13Cl2N7 — CID 71547762

IUPAC11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCN1CCN(c2nc3nc(Cl)c(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C13H13Cl2N7/c1-20-2-4-21(5-3-20)12-13-19-16-7-22(13)9-6-8(14)10(15)17-11(9)18-12/h6-7H,2-5H2,1H3
InChIKeyMYRLDCFZZRCYHU-UHFFFAOYSA-N
MW338.20 g/mol
LogP1.73
Rot. Bonds1

About 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 71547762) has the molecular formula C13H13Cl2N7 and a molecular weight of 338.20 g/mol. Its IUPAC name is 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID71547762
Molecular FormulaC13H13Cl2N7
Molecular Weight338.20 g/mol
Exact Mass337.06
IUPAC Name11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCN1CCN(c2nc3nc(Cl)c(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C13H13Cl2N7/c1-20-2-4-21(5-3-20)12-13-19-16-7-22(13)9-6-8(14)10(15)17-11(9)18-12/h6-7H,2-5H2,1H3
InChIKeyMYRLDCFZZRCYHU-UHFFFAOYSA-N
XLogP1.73
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 71547762) is 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is CN1CCN(c2nc3nc(Cl)c(Cl)cc3n3cnnc23)CC1.
What is the InChIKey of 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is MYRLDCFZZRCYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N7/c1-20-2-4-21(5-3-20)12-13-19-16-7-22(13)9-6-8(14)10(15)17-11(9)18-12/h6-7H,2-5H2,1H3.
What are the key properties of 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 338.20 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dichloro-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 71547762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).