12-methyl-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

C14H17N7 — CID 71547597

IUPAC12-methyl-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
SMILESCc1cnc2nc(N3CCN(C)CC3)c3nncn3c2c1
InChIInChI=1S/C14H17N7/c1-10-7-11-12(15-8-10)17-13(14-18-16-9-21(11)14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3
InChIKeyUJXROVRCLVSQDF-UHFFFAOYSA-N
MW283.34 g/mol
LogP0.73
Rot. Bonds1

About 12-methyl-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-methyl-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 71547597) has the molecular formula C14H17N7 and a molecular weight of 283.34 g/mol. Its IUPAC name is 12-methyl-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-methyl-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 CID71547597
Molecular FormulaC14H17N7
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name12-methyl-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
SMILESCc1cnc2nc(N3CCN(C)CC3)c3nncn3c2c1
InChIInChI=1S/C14H17N7/c1-10-7-11-12(15-8-10)17-13(14-18-16-9-21(11)14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3
InChIKeyUJXROVRCLVSQDF-UHFFFAOYSA-N
XLogP0.73
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-methyl-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-methyl-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-methyl-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 71547597) is 12-methyl-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-methyl-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-methyl-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 Cc1cnc2nc(N3CCN(C)CC3)c3nncn3c2c1.
What is the InChIKey of 12-methyl-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 UJXROVRCLVSQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7/c1-10-7-11-12(15-8-10)17-13(14-18-16-9-21(11)14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3.
What are the key properties of 12-methyl-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-methyl-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 283.34 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-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 71547597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).