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

C25H22N6S — CID 10575019

IUPAC6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(c2nnnc3c2sc2nc(-c4ccccc4)cc(-c4ccccc4)c23)CC1
InChIInChI=1S/C25H22N6S/c1-30-12-14-31(15-13-30)24-23-22(27-29-28-24)21-19(17-8-4-2-5-9-17)16-20(26-25(21)32-23)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
InChIKeyKGNGCSICZKYHRQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.72
Rot. Bonds3

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

6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 10575019) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID10575019
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC Name6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(c2nnnc3c2sc2nc(-c4ccccc4)cc(-c4ccccc4)c23)CC1
InChIInChI=1S/C25H22N6S/c1-30-12-14-31(15-13-30)24-23-22(27-29-28-24)21-19(17-8-4-2-5-9-17)16-20(26-25(21)32-23)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3
InChIKeyKGNGCSICZKYHRQ-UHFFFAOYSA-N
XLogP4.72
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 10575019) is 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CN1CCN(c2nnnc3c2sc2nc(-c4ccccc4)cc(-c4ccccc4)c23)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KGNGCSICZKYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-30-12-14-31(15-13-30)24-23-22(27-29-28-24)21-19(17-8-4-2-5-9-17)16-20(26-25(21)32-23)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 438.56 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 10575019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).