16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C25H23N5 — CID 71274939

IUPAC16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCN(c4ccccc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C25H23N5/c26-17-21-19-9-6-10-20(19)25(30-23-12-5-4-11-22(23)27-24(21)30)29-15-13-28(14-16-29)18-7-2-1-3-8-18/h1-5,7-8,11-12H,6,9-10,13-16H2
InChIKeyUUBGWUUGJJMGIS-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.17
Rot. Bonds2

About 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 71274939) has the molecular formula C25H23N5 and a molecular weight of 393.49 g/mol. Its IUPAC name is 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID71274939
Molecular FormulaC25H23N5
Molecular Weight393.49 g/mol
Exact Mass393.20
IUPAC Name16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCN(c4ccccc4)CC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C25H23N5/c26-17-21-19-9-6-10-20(19)25(30-23-12-5-4-11-22(23)27-24(21)30)29-15-13-28(14-16-29)18-7-2-1-3-8-18/h1-5,7-8,11-12H,6,9-10,13-16H2
InChIKeyUUBGWUUGJJMGIS-UHFFFAOYSA-N
XLogP4.17
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 71274939) is 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(N3CCN(c4ccccc4)CC3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is UUBGWUUGJJMGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5/c26-17-21-19-9-6-10-20(19)25(30-23-12-5-4-11-22(23)27-24(21)30)29-15-13-28(14-16-29)18-7-2-1-3-8-18/h1-5,7-8,11-12H,6,9-10,13-16H2.
What are the key properties of 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 71274939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).