ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate

C16H23BrN4O3 — CID 164540410

IUPACethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)COCC2N
InChIInChI=1S/C16H23BrN4O3/c1-3-24-15(22)12-14(19-10(2)13(17)20-12)21-6-4-16(5-7-21)9-23-8-11(16)18/h11H,3-9,18H2,1-2H3
InChIKeyTVYWNQASZADTRK-UHFFFAOYSA-N
MW399.29 g/mol
LogP1.67
Rot. Bonds3

About ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate

ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate (PubChem CID 164540410) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate
PubChem CID164540410
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Nameethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)COCC2N
InChIInChI=1S/C16H23BrN4O3/c1-3-24-15(22)12-14(19-10(2)13(17)20-12)21-6-4-16(5-7-21)9-23-8-11(16)18/h11H,3-9,18H2,1-2H3
InChIKeyTVYWNQASZADTRK-UHFFFAOYSA-N
XLogP1.67
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
The IUPAC name of ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate (CID 164540410) is ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate is CCOC(=O)c1nc(Br)c(C)nc1N1CCC2(CC1)COCC2N.
What is the InChIKey of ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
The InChIKey is TVYWNQASZADTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3/c1-3-24-15(22)12-14(19-10(2)13(17)20-12)21-6-4-16(5-7-21)9-23-8-11(16)18/h11H,3-9,18H2,1-2H3.
What are the key properties of ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate?
ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-bromo-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 164540410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).