10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile

C21H23N5 — CID 71274897

IUPAC10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
SMILESN#Cc1c2c(c(N3CCNCC3)n3c1nc1ccccc13)CCCCC2
InChIInChI=1S/C21H23N5/c22-14-17-15-6-2-1-3-7-16(15)21(25-12-10-23-11-13-25)26-19-9-5-4-8-18(19)24-20(17)26/h4-5,8-9,23H,1-3,6-7,10-13H2
InChIKeyAKNSAOXOKATILF-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.04
Rot. Bonds1

About 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile

10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile (PubChem CID 71274897) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile.

Molecular Properties

Compound Name10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
PubChem CID71274897
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
SMILESN#Cc1c2c(c(N3CCNCC3)n3c1nc1ccccc13)CCCCC2
InChIInChI=1S/C21H23N5/c22-14-17-15-6-2-1-3-7-16(15)21(25-12-10-23-11-13-25)26-19-9-5-4-8-18(19)24-20(17)26/h4-5,8-9,23H,1-3,6-7,10-13H2
InChIKeyAKNSAOXOKATILF-UHFFFAOYSA-N
XLogP3.04
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
The IUPAC name of 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile (CID 71274897) is 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile.
What is the SMILES notation for 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
The canonical SMILES for 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile is N#Cc1c2c(c(N3CCNCC3)n3c1nc1ccccc13)CCCCC2.
What is the InChIKey of 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
The InChIKey is AKNSAOXOKATILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c22-14-17-15-6-2-1-3-7-16(15)21(25-12-10-23-11-13-25)26-19-9-5-4-8-18(19)24-20(17)26/h4-5,8-9,23H,1-3,6-7,10-13H2.
What are the key properties of 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile?
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile is sourced from PubChem (CID 71274897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).