4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile

C21H18N4 — CID 54111849

IUPAC4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile
SMILESN#CCCCC1(Cc2ccncc2)c2cccnc2-c2ncccc21
InChIInChI=1S/C21H18N4/c22-10-2-1-9-21(15-16-7-13-23-14-8-16)17-5-3-11-24-19(17)20-18(21)6-4-12-25-20/h3-8,11-14H,1-2,9,15H2
InChIKeyNHRGUNUWWOCLDS-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.07
Rot. Bonds5

About 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile

4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile (PubChem CID 54111849) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile.

Molecular Properties

Compound Name4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile
PubChem CID54111849
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile
SMILESN#CCCCC1(Cc2ccncc2)c2cccnc2-c2ncccc21
InChIInChI=1S/C21H18N4/c22-10-2-1-9-21(15-16-7-13-23-14-8-16)17-5-3-11-24-19(17)20-18(21)6-4-12-25-20/h3-8,11-14H,1-2,9,15H2
InChIKeyNHRGUNUWWOCLDS-UHFFFAOYSA-N
XLogP4.07
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile?
The IUPAC name of 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile (CID 54111849) is 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile.
What is the SMILES notation for 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile?
The canonical SMILES for 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile is N#CCCCC1(Cc2ccncc2)c2cccnc2-c2ncccc21.
What is the InChIKey of 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile?
The InChIKey is NHRGUNUWWOCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4/c22-10-2-1-9-21(15-16-7-13-23-14-8-16)17-5-3-11-24-19(17)20-18(21)6-4-12-25-20/h3-8,11-14H,1-2,9,15H2.
What are the key properties of 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile?
4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile has a molecular weight of 326.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]butanenitrile is sourced from PubChem (CID 54111849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).