ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H28N6O2 — CID 11516542

IUPACethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CN1CCN(c3nccnc3C#N)CC1)C2
InChIInChI=1S/C20H28N6O2/c1-2-28-20(27)26-16-3-4-17(26)12-15(11-16)14-24-7-9-25(10-8-24)19-18(13-21)22-5-6-23-19/h5-6,15-17H,2-4,7-12,14H2,1H3
InChIKeyXOTPLVZCDGRFKK-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.87
Rot. Bonds4

About ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11516542) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11516542
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nameethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(CN1CCN(c3nccnc3C#N)CC1)C2
InChIInChI=1S/C20H28N6O2/c1-2-28-20(27)26-16-3-4-17(26)12-15(11-16)14-24-7-9-25(10-8-24)19-18(13-21)22-5-6-23-19/h5-6,15-17H,2-4,7-12,14H2,1H3
InChIKeyXOTPLVZCDGRFKK-UHFFFAOYSA-N
XLogP1.87
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11516542) is ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(CN1CCN(c3nccnc3C#N)CC1)C2.
What is the InChIKey of ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XOTPLVZCDGRFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-2-28-20(27)26-16-3-4-17(26)12-15(11-16)14-24-7-9-25(10-8-24)19-18(13-21)22-5-6-23-19/h5-6,15-17H,2-4,7-12,14H2,1H3.
What are the key properties of ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11516542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).