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

C13H14IN7 — CID 71548027

IUPAC12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(I)cc3n3cnnc23)CC1
InChIInChI=1S/C13H14IN7/c1-19-2-4-20(5-3-19)12-13-18-16-8-21(13)10-6-9(14)7-15-11(10)17-12/h6-8H,2-5H2,1H3
InChIKeyKJARIWMPADKIOR-UHFFFAOYSA-N
MW395.21 g/mol
LogP1.03
Rot. Bonds1

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

12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71548027) has the molecular formula C13H14IN7 and a molecular weight of 395.21 g/mol. Its IUPAC name is 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71548027
Molecular FormulaC13H14IN7
Molecular Weight395.21 g/mol
Exact Mass395.04
IUPAC Name12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(I)cc3n3cnnc23)CC1
InChIInChI=1S/C13H14IN7/c1-19-2-4-20(5-3-19)12-13-18-16-8-21(13)10-6-9(14)7-15-11(10)17-12/h6-8H,2-5H2,1H3
InChIKeyKJARIWMPADKIOR-UHFFFAOYSA-N
XLogP1.03
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71548027) is 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CN1CCN(c2nc3ncc(I)cc3n3cnnc23)CC1.
What is the InChIKey of 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is KJARIWMPADKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN7/c1-19-2-4-20(5-3-19)12-13-18-16-8-21(13)10-6-9(14)7-15-11(10)17-12/h6-8H,2-5H2,1H3.
What are the key properties of 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 395.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-iodo-7-(4-methylpiperazin-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71548027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).