7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C20H19N5 — CID 10853821

IUPAC7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESc1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIInChI=1S/C20H19N5/c1-2-6-16(7-3-1)23-12-14-24(15-13-23)20-18-9-5-11-25(18)19-17(22-20)8-4-10-21-19/h1-11H,12-15H2
InChIKeyOYGFMRULGQRDBW-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.21
Rot. Bonds2

About 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 10853821) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID10853821
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESc1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIInChI=1S/C20H19N5/c1-2-6-16(7-3-1)23-12-14-24(15-13-23)20-18-9-5-11-25(18)19-17(22-20)8-4-10-21-19/h1-11H,12-15H2
InChIKeyOYGFMRULGQRDBW-UHFFFAOYSA-N
XLogP3.21
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 10853821) is 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1.
What is the InChIKey of 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is OYGFMRULGQRDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-2-6-16(7-3-1)23-12-14-24(15-13-23)20-18-9-5-11-25(18)19-17(22-20)8-4-10-21-19/h1-11H,12-15H2.
What are the key properties of 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 329.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 10853821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).