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

C16H13N5 — CID 44546102

IUPAC12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(C3=CCNCC3)cc12
InChIInChI=1S/C16H13N5/c17-7-12-6-13-14-5-11(10-1-3-18-4-2-10)8-20-16(14)21-15(13)9-19-12/h1,5-6,8-9,18H,2-4H2,(H,20,21)
InChIKeyXYGDJAHKYRIHJE-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.36
Rot. Bonds1

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

12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44546102) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44546102
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(C3=CCNCC3)cc12
InChIInChI=1S/C16H13N5/c17-7-12-6-13-14-5-11(10-1-3-18-4-2-10)8-20-16(14)21-15(13)9-19-12/h1,5-6,8-9,18H,2-4H2,(H,20,21)
InChIKeyXYGDJAHKYRIHJE-UHFFFAOYSA-N
XLogP2.36
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44546102) is 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(C3=CCNCC3)cc12.
What is the InChIKey of 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is XYGDJAHKYRIHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c17-7-12-6-13-14-5-11(10-1-3-18-4-2-10)8-20-16(14)21-15(13)9-19-12/h1,5-6,8-9,18H,2-4H2,(H,20,21).
What are the key properties of 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,2,3,6-tetrahydropyridin-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44546102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).