ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C23H31N7O2 — CID 171849811

IUPACethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4cnc(N)cn4)CC3)C2)C1
InChIInChI=1S/C23H31N7O2/c1-2-32-22(31)30-15-23(16-30)6-5-17(12-23)28-8-10-29(11-9-28)21-18(4-3-7-25-21)19-13-27-20(24)14-26-19/h3-4,7,13-14,17H,2,5-6,8-12,15-16H2,1H3,(H2,24,27)/t17-/m1/s1
InChIKeyNJXINCVIAUWNEZ-QGZVFWFLSA-N
MW437.55 g/mol
LogP2.25
Rot. Bonds4

About ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849811) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID171849811
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Nameethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4cnc(N)cn4)CC3)C2)C1
InChIInChI=1S/C23H31N7O2/c1-2-32-22(31)30-15-23(16-30)6-5-17(12-23)28-8-10-29(11-9-28)21-18(4-3-7-25-21)19-13-27-20(24)14-26-19/h3-4,7,13-14,17H,2,5-6,8-12,15-16H2,1H3,(H2,24,27)/t17-/m1/s1
InChIKeyNJXINCVIAUWNEZ-QGZVFWFLSA-N
XLogP2.25
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849811) is ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4cnc(N)cn4)CC3)C2)C1.
What is the InChIKey of ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is NJXINCVIAUWNEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-2-32-22(31)30-15-23(16-30)6-5-17(12-23)28-8-10-29(11-9-28)21-18(4-3-7-25-21)19-13-27-20(24)14-26-19/h3-4,7,13-14,17H,2,5-6,8-12,15-16H2,1H3,(H2,24,27)/t17-/m1/s1.
What are the key properties of ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[4-[3-(5-aminopyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).