2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid

C15H17N3O3 — CID 167760027

IUPAC2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)c1=O
InChIInChI=1S/C15H17N3O3/c19-13(20)8-17-4-3-16-14(15(17)21)18-6-11-9-1-2-10(5-9)12(11)7-18/h1-4,9-12H,5-8H2,(H,19,20)/t9?,10?,11-,12+
InChIKeyWDYVUGVSJUACQI-CAODYFQJSA-N
MW287.32 g/mol
LogP0.59
Rot. Bonds3

About 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid

2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid (PubChem CID 167760027) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid
PubChem CID167760027
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)c1=O
InChIInChI=1S/C15H17N3O3/c19-13(20)8-17-4-3-16-14(15(17)21)18-6-11-9-1-2-10(5-9)12(11)7-18/h1-4,9-12H,5-8H2,(H,19,20)/t9?,10?,11-,12+
InChIKeyWDYVUGVSJUACQI-CAODYFQJSA-N
XLogP0.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 167902208
2-[3-(3-bicyclo[3.2.1]octanylamino)-2-oxopyrazin-1-yl]acetic acid
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CID 166357370
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CID 95916407
2-(2-cyclopropylimidazol-1-yl)acetic acid
CID 82560357
3-(2,6-dimethylmorpholin-4-yl)-1-ethylpyrazin-2-one
CID 133446960
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
3-(3-chloropiperidin-1-yl)-1-ethylpyrazin-2-one
CID 63392087
2-[4-(4-tert-butyl-3-oxopyrazin-2-yl)piperazin-1-yl]acetic acid
CID 62939430
2-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62938921

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid (CID 167760027) is 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid is O=C(O)Cn1ccnc(N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)c1=O.
What is the InChIKey of 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is WDYVUGVSJUACQI-CAODYFQJSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-13(20)8-17-4-3-16-14(15(17)21)18-6-11-9-1-2-10(5-9)12(11)7-18/h1-4,9-12H,5-8H2,(H,19,20)/t9?,10?,11-,12+.
What are the key properties of 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid?
2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,6S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 167760027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).