16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C18H17N5O — CID 71274908

IUPAC16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCNCC3)n3c1nc1ccccc13)COC2
InChIInChI=1S/C18H17N5O/c19-9-12-13-10-24-11-14(13)18(22-7-5-20-6-8-22)23-16-4-2-1-3-15(16)21-17(12)23/h1-4,20H,5-8,10-11H2
InChIKeyRUIAKVPFTHHVOV-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.80
Rot. Bonds1

About 16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 71274908) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID71274908
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(N3CCNCC3)n3c1nc1ccccc13)COC2
InChIInChI=1S/C18H17N5O/c19-9-12-13-10-24-11-14(13)18(22-7-5-20-6-8-22)23-16-4-2-1-3-15(16)21-17(12)23/h1-4,20H,5-8,10-11H2
InChIKeyRUIAKVPFTHHVOV-UHFFFAOYSA-N
XLogP1.80
TPSA65.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 16-piperazin-1-yl-13-oxa-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-piperazin-1-yl-13-oxa-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-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 71274908) is 16-piperazin-1-yl-13-oxa-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-piperazin-1-yl-13-oxa-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-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(N3CCNCC3)n3c1nc1ccccc13)COC2.
What is the InChIKey of 16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is RUIAKVPFTHHVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-9-12-13-10-24-11-14(13)18(22-7-5-20-6-8-22)23-16-4-2-1-3-15(16)21-17(12)23/h1-4,20H,5-8,10-11H2.
What are the key properties of 16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-piperazin-1-yl-13-oxa-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 319.37 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-piperazin-1-yl-13-oxa-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 71274908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).