benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H23ClN4O2 — CID 10200197

IUPACbenzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(CNc1nccnc1Cl)C2
InChIInChI=1S/C20H23ClN4O2/c21-18-19(23-9-8-22-18)24-12-15-10-16-6-7-17(11-15)25(16)20(26)27-13-14-4-2-1-3-5-14/h1-5,8-9,15-17H,6-7,10-13H2,(H,23,24)
InChIKeyNCGYRTPUNWRFAL-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.12
Rot. Bonds5

About benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 10200197) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID10200197
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Namebenzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(CNc1nccnc1Cl)C2
InChIInChI=1S/C20H23ClN4O2/c21-18-19(23-9-8-22-18)24-12-15-10-16-6-7-17(11-15)25(16)20(26)27-13-14-4-2-1-3-5-14/h1-5,8-9,15-17H,6-7,10-13H2,(H,23,24)
InChIKeyNCGYRTPUNWRFAL-UHFFFAOYSA-N
XLogP4.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 10200197) is benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1C2CCC1CC(CNc1nccnc1Cl)C2.
What is the InChIKey of benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NCGYRTPUNWRFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-18-19(23-9-8-22-18)24-12-15-10-16-6-7-17(11-15)25(16)20(26)27-13-14-4-2-1-3-5-14/h1-5,8-9,15-17H,6-7,10-13H2,(H,23,24).
What are the key properties of benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(3-chloropyrazin-2-yl)amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 10200197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).