2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C17H18N6O2 — CID 71449073

IUPAC2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ncccc21
InChIInChI=1S/C17H18N6O2/c24-14(11-22-9-7-18-8-10-22)23-15-12(3-1-5-19-15)17(25)21-13-4-2-6-20-16(13)23/h1-6,18H,7-11H2,(H,21,25)
InChIKeyNBCWZNPNBJLXDI-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.61
Rot. Bonds2

About 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 71449073) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID71449073
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ncccc21
InChIInChI=1S/C17H18N6O2/c24-14(11-22-9-7-18-8-10-22)23-15-12(3-1-5-19-15)17(25)21-13-4-2-6-20-16(13)23/h1-6,18H,7-11H2,(H,21,25)
InChIKeyNBCWZNPNBJLXDI-UHFFFAOYSA-N
XLogP0.61
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 71449073) is 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ncccc21.
What is the InChIKey of 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is NBCWZNPNBJLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c24-14(11-22-9-7-18-8-10-22)23-15-12(3-1-5-19-15)17(25)21-13-4-2-6-20-16(13)23/h1-6,18H,7-11H2,(H,21,25).
What are the key properties of 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 338.37 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylacetyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 71449073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).