3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one

C14H16N4O — CID 105357829

IUPAC3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one
SMILESCn1ccnc(NCc2ccc3c(c2)CNC3)c1=O
InChIInChI=1S/C14H16N4O/c1-18-5-4-16-13(14(18)19)17-7-10-2-3-11-8-15-9-12(11)6-10/h2-6,15H,7-9H2,1H3,(H,16,17)
InChIKeyOMKKBMDVQASGSC-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.00
Rot. Bonds3

About 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one

3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one (PubChem CID 105357829) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one
PubChem CID105357829
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one
SMILESCn1ccnc(NCc2ccc3c(c2)CNC3)c1=O
InChIInChI=1S/C14H16N4O/c1-18-5-4-16-13(14(18)19)17-7-10-2-3-11-8-15-9-12(11)6-10/h2-6,15H,7-9H2,1H3,(H,16,17)
InChIKeyOMKKBMDVQASGSC-UHFFFAOYSA-N
XLogP1.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one (CID 105357829) is 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one is Cn1ccnc(NCc2ccc3c(c2)CNC3)c1=O.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one?
The InChIKey is OMKKBMDVQASGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-18-5-4-16-13(14(18)19)17-7-10-2-3-11-8-15-9-12(11)6-10/h2-6,15H,7-9H2,1H3,(H,16,17).
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one?
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one has a molecular weight of 256.31 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-1-methylpyrazin-2-one is sourced from PubChem (CID 105357829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).