3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C17H22N6O2 — CID 68648376

IUPAC3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESN#Cc1nccnc1N1CCN(C2CC3CCC(C2)N3C(=O)O)CC1
InChIInChI=1S/C17H22N6O2/c18-11-15-16(20-4-3-19-15)22-7-5-21(6-8-22)14-9-12-1-2-13(10-14)23(12)17(24)25/h3-4,12-14H,1-2,5-10H2,(H,24,25)
InChIKeyJOSMOHSARSDVEB-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.14
Rot. Bonds2

About 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 68648376) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID68648376
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESN#Cc1nccnc1N1CCN(C2CC3CCC(C2)N3C(=O)O)CC1
InChIInChI=1S/C17H22N6O2/c18-11-15-16(20-4-3-19-15)22-7-5-21(6-8-22)14-9-12-1-2-13(10-14)23(12)17(24)25/h3-4,12-14H,1-2,5-10H2,(H,24,25)
InChIKeyJOSMOHSARSDVEB-UHFFFAOYSA-N
XLogP1.14
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 68648376) is 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is N#Cc1nccnc1N1CCN(C2CC3CCC(C2)N3C(=O)O)CC1.
What is the InChIKey of 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is JOSMOHSARSDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-11-15-16(20-4-3-19-15)22-7-5-21(6-8-22)14-9-12-1-2-13(10-14)23(12)17(24)25/h3-4,12-14H,1-2,5-10H2,(H,24,25).
What are the key properties of 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 68648376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).