3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid

C15H14BrN3O2 — CID 154740414

IUPAC3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCc3nccnc3C2)c(Br)c1
InChIInChI=1S/C15H14BrN3O2/c16-12-7-10(15(20)21)1-2-11(12)8-19-6-3-13-14(9-19)18-5-4-17-13/h1-2,4-5,7H,3,6,8-9H2,(H,20,21)
InChIKeyXUDJQRGSZSTTTA-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.50
Rot. Bonds3

About 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid

3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid (PubChem CID 154740414) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid
PubChem CID154740414
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCc3nccnc3C2)c(Br)c1
InChIInChI=1S/C15H14BrN3O2/c16-12-7-10(15(20)21)1-2-11(12)8-19-6-3-13-14(9-19)18-5-4-17-13/h1-2,4-5,7H,3,6,8-9H2,(H,20,21)
InChIKeyXUDJQRGSZSTTTA-UHFFFAOYSA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid (CID 154740414) is 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCc3nccnc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid?
The InChIKey is XUDJQRGSZSTTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-12-7-10(15(20)21)1-2-11(12)8-19-6-3-13-14(9-19)18-5-4-17-13/h1-2,4-5,7H,3,6,8-9H2,(H,20,21).
What are the key properties of 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid?
3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid has a molecular weight of 348.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-ylmethyl)benzoic acid is sourced from PubChem (CID 154740414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).