(7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C15H27N3O2 — CID 56854735

IUPAC(7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCC[C@@H]1NC(=O)[C@H]2CN(CCC(C)C)CCN2C1=O
InChIInChI=1S/C15H27N3O2/c1-4-5-12-15(20)18-9-8-17(7-6-11(2)3)10-13(18)14(19)16-12/h11-13H,4-10H2,1-3H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyUBDBMNSXJOONEQ-QWHCGFSZSA-N
MW281.40 g/mol
LogP0.84
Rot. Bonds5

About (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56854735) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56854735
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name(7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCC[C@@H]1NC(=O)[C@H]2CN(CCC(C)C)CCN2C1=O
InChIInChI=1S/C15H27N3O2/c1-4-5-12-15(20)18-9-8-17(7-6-11(2)3)10-13(18)14(19)16-12/h11-13H,4-10H2,1-3H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyUBDBMNSXJOONEQ-QWHCGFSZSA-N
XLogP0.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56854735) is (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCC[C@@H]1NC(=O)[C@H]2CN(CCC(C)C)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is UBDBMNSXJOONEQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-5-12-15(20)18-9-8-17(7-6-11(2)3)10-13(18)14(19)16-12/h11-13H,4-10H2,1-3H3,(H,16,19)/t12-,13+/m0/s1.
What are the key properties of (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 281.40 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-(3-methylbutyl)-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56854735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).