(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one

C17H23N3O3 — CID 168989699

IUPAC(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one
SMILESCC1C(c2ccc3c(c2)OCO3)=N[C@@H](CCCCN)C(=O)N1C
InChIInChI=1S/C17H23N3O3/c1-11-16(12-6-7-14-15(9-12)23-10-22-14)19-13(5-3-4-8-18)17(21)20(11)2/h6-7,9,11,13H,3-5,8,10,18H2,1-2H3/t11?,13-/m0/s1
InChIKeyFHQZOPLLVJATIR-YUZLPWPTSA-N
MW317.39 g/mol
LogP1.56
Rot. Bonds5

About (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one

(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one (PubChem CID 168989699) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one.

Molecular Properties

Compound Name(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one
PubChem CID168989699
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one
SMILESCC1C(c2ccc3c(c2)OCO3)=N[C@@H](CCCCN)C(=O)N1C
InChIInChI=1S/C17H23N3O3/c1-11-16(12-6-7-14-15(9-12)23-10-22-14)19-13(5-3-4-8-18)17(21)20(11)2/h6-7,9,11,13H,3-5,8,10,18H2,1-2H3/t11?,13-/m0/s1
InChIKeyFHQZOPLLVJATIR-YUZLPWPTSA-N
XLogP1.56
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one?
The IUPAC name of (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one (CID 168989699) is (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one.
What is the SMILES notation for (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one?
The canonical SMILES for (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one is CC1C(c2ccc3c(c2)OCO3)=N[C@@H](CCCCN)C(=O)N1C.
What is the InChIKey of (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one?
The InChIKey is FHQZOPLLVJATIR-YUZLPWPTSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-16(12-6-7-14-15(9-12)23-10-22-14)19-13(5-3-4-8-18)17(21)20(11)2/h6-7,9,11,13H,3-5,8,10,18H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one?
(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one has a molecular weight of 317.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one is sourced from PubChem (CID 168989699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).