4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile

C16H17N5 — CID 64899836

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NC1CN2CCC1CC2
InChIInChI=1S/C16H17N5/c17-9-14-16(12-3-1-2-4-13(12)19-20-14)18-15-10-21-7-5-11(15)6-8-21/h1-4,11,15H,5-8,10H2,(H,18,19)
InChIKeyQGIZVPBTTDKIHE-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.01
Rot. Bonds2

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile

4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile (PubChem CID 64899836) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile
PubChem CID64899836
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NC1CN2CCC1CC2
InChIInChI=1S/C16H17N5/c17-9-14-16(12-3-1-2-4-13(12)19-20-14)18-15-10-21-7-5-11(15)6-8-21/h1-4,11,15H,5-8,10H2,(H,18,19)
InChIKeyQGIZVPBTTDKIHE-UHFFFAOYSA-N
XLogP2.01
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile (CID 64899836) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1NC1CN2CCC1CC2.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile?
The InChIKey is QGIZVPBTTDKIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c17-9-14-16(12-3-1-2-4-13(12)19-20-14)18-15-10-21-7-5-11(15)6-8-21/h1-4,11,15H,5-8,10H2,(H,18,19).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile has a molecular weight of 279.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 64899836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).