3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C18H18N6 — CID 75992195

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncccc3c2c1NC1CN2CCC1CC2
InChIInChI=1S/C18H18N6/c19-8-13-17(22-15-10-24-6-3-11(15)4-7-24)16-12-2-1-5-20-18(12)23-14(16)9-21-13/h1-2,5,9,11,15,22H,3-4,6-7,10H2,(H,20,23)
InChIKeyJRELBJHZEAWGFO-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.49
Rot. Bonds2

About 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 75992195) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID75992195
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncccc3c2c1NC1CN2CCC1CC2
InChIInChI=1S/C18H18N6/c19-8-13-17(22-15-10-24-6-3-11(15)4-7-24)16-12-2-1-5-20-18(12)23-14(16)9-21-13/h1-2,5,9,11,15,22H,3-4,6-7,10H2,(H,20,23)
InChIKeyJRELBJHZEAWGFO-UHFFFAOYSA-N
XLogP2.49
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

3-piperidin-1-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58365202
3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 76750465
3-(4-hydroxy-4-methylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251213
4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile
CID 64899836
3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251527
3-[4-(2-methoxyethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266788
5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 115487454
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyanopyridine-3-sulfonamide
CID 106595449
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
CID 107106362
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 64587165
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloroquinolin-8-amine
CID 60927459
N-(2-pyrazol-1-yl-3-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43737040

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 75992195) is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2[nH]c3ncccc3c2c1NC1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is JRELBJHZEAWGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c19-8-13-17(22-15-10-24-6-3-11(15)4-7-24)16-12-2-1-5-20-18(12)23-14(16)9-21-13/h1-2,5,9,11,15,22H,3-4,6-7,10H2,(H,20,23).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 75992195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).