8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid

C25H29N3O2 — CID 18452661

IUPAC8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid
SMILESCN(CCCCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H29N3O2/c1-28(18-12-4-2-3-11-17-23(29)30)22-19-26-24(20-13-7-5-8-14-20)25(27-22)21-15-9-6-10-16-21/h5-10,13-16,19H,2-4,11-12,17-18H2,1H3,(H,29,30)
InChIKeyGKOHHJQMBKJZDT-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.67
Rot. Bonds11

About 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid

8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid (PubChem CID 18452661) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid.

Molecular Properties

Compound Name8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid
PubChem CID18452661
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid
SMILESCN(CCCCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H29N3O2/c1-28(18-12-4-2-3-11-17-23(29)30)22-19-26-24(20-13-7-5-8-14-20)25(27-22)21-15-9-6-10-16-21/h5-10,13-16,19H,2-4,11-12,17-18H2,1H3,(H,29,30)
InChIKeyGKOHHJQMBKJZDT-UHFFFAOYSA-N
XLogP5.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(quinoxalin-2-yl)amino]butanoic acid
CID 62361159
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid
CID 18452617
4-[methyl(quinolin-2-yl)amino]butanoic acid
CID 43329714
N-(4-chlorobutyl)-5,6-diphenyl-N-propan-2-ylpyrazin-2-amine
CID 146198396
N-[(4-tert-butylphenyl)methyl]-N-methyl-5,6-diphenylpyrazin-2-amine
CID 162718221
methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate
CID 69355173
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane
CID 145272192
3-[(5,6-dimethylpyrazin-2-yl)-methylamino]propanoic acid
CID 114474321
1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
CID 67597280
4-[methyl-(2-methylpyrimidin-4-yl)amino]butanoic acid
CID 55211095
4-[(5-fluoro-2-pyridinyl)-methylamino]butanoic acid
CID 83835208
2-(5,6-diphenylpyrazin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 169104005

Frequently Asked Questions

What is the IUPAC name of 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid?
The IUPAC name of 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid (CID 18452661) is 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid.
What is the SMILES notation for 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid?
The canonical SMILES for 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid is CN(CCCCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid?
The InChIKey is GKOHHJQMBKJZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-28(18-12-4-2-3-11-17-23(29)30)22-19-26-24(20-13-7-5-8-14-20)25(27-22)21-15-9-6-10-16-21/h5-10,13-16,19H,2-4,11-12,17-18H2,1H3,(H,29,30).
What are the key properties of 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid?
8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid has a molecular weight of 403.53 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5,6-diphenylpyrazin-2-yl)-methylamino]octanoic acid is sourced from PubChem (CID 18452661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).