(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C14H25N3O2 — CID 126461741

IUPAC(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)CCN1CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C14H25N3O2/c1-10(2)5-6-16-7-8-17-12(9-16)14(19)15(4)11(3)13(17)18/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyDELNMWAQHJLRQK-NWDGAFQWSA-N
MW267.37 g/mol
LogP0.41
Rot. Bonds3

About (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461741) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461741
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)CCN1CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C14H25N3O2/c1-10(2)5-6-16-7-8-17-12(9-16)14(19)15(4)11(3)13(17)18/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyDELNMWAQHJLRQK-NWDGAFQWSA-N
XLogP0.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 126461741) is (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CC(C)CCN1CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is DELNMWAQHJLRQK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-10(2)5-6-16-7-8-17-12(9-16)14(19)15(4)11(3)13(17)18/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 267.37 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7,8-dimethyl-2-(3-methylbutyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).