2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol

C15H18N6O — CID 10780417

IUPAC2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc3cccnc3n3ccnc23)CC1
InChIInChI=1S/C15H18N6O/c22-11-10-19-6-8-20(9-7-19)15-14-17-4-5-21(14)13-12(18-15)2-1-3-16-13/h1-5,22H,6-11H2
InChIKeyUXYWURQMKNXCEQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.39
Rot. Bonds3

About 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol

2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol (PubChem CID 10780417) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol
PubChem CID10780417
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc3cccnc3n3ccnc23)CC1
InChIInChI=1S/C15H18N6O/c22-11-10-19-6-8-20(9-7-19)15-14-17-4-5-21(14)13-12(18-15)2-1-3-16-13/h1-5,22H,6-11H2
InChIKeyUXYWURQMKNXCEQ-UHFFFAOYSA-N
XLogP0.39
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol (CID 10780417) is 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol is OCCN1CCN(c2nc3cccnc3n3ccnc23)CC1.
What is the InChIKey of 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol?
The InChIKey is UXYWURQMKNXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c22-11-10-19-6-8-20(9-7-19)15-14-17-4-5-21(14)13-12(18-15)2-1-3-16-13/h1-5,22H,6-11H2.
What are the key properties of 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol?
2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol has a molecular weight of 298.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 10780417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).