7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid

C24H27N3O2 — CID 18452622

IUPAC7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid
SMILESCN(CCCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H27N3O2/c1-27(17-11-3-2-10-16-22(28)29)21-18-25-23(19-12-6-4-7-13-19)24(26-21)20-14-8-5-9-15-20/h4-9,12-15,18H,2-3,10-11,16-17H2,1H3,(H,28,29)
InChIKeyJYOSRDIPTBENEZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.28
Rot. Bonds10

About 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid

7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid (PubChem CID 18452622) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid
PubChem CID18452622
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid
SMILESCN(CCCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H27N3O2/c1-27(17-11-3-2-10-16-22(28)29)21-18-25-23(19-12-6-4-7-13-19)24(26-21)20-14-8-5-9-15-20/h4-9,12-15,18H,2-3,10-11,16-17H2,1H3,(H,28,29)
InChIKeyJYOSRDIPTBENEZ-UHFFFAOYSA-N
XLogP5.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid?
The IUPAC name of 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid (CID 18452622) is 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid.
What is the SMILES notation for 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid?
The canonical SMILES for 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid is CN(CCCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid?
The InChIKey is JYOSRDIPTBENEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-27(17-11-3-2-10-16-22(28)29)21-18-25-23(19-12-6-4-7-13-19)24(26-21)20-14-8-5-9-15-20/h4-9,12-15,18H,2-3,10-11,16-17H2,1H3,(H,28,29).
What are the key properties of 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid?
7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5,6-diphenylpyrazin-2-yl)-methylamino]heptanoic acid is sourced from PubChem (CID 18452622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).