(9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione

C16H25N3O2 — CID 124829802

IUPAC(9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione
SMILESCC1=CCC[C@H](C)[C@H]1CN1CCN2C(=O)C(=O)NC[C@H]2C1
InChIInChI=1S/C16H25N3O2/c1-11-4-3-5-12(2)14(11)10-18-6-7-19-13(9-18)8-17-15(20)16(19)21/h4,12-14H,3,5-10H2,1-2H3,(H,17,20)/t12-,13-,14-/m0/s1
InChIKeyFYXURWJCLNMXEB-IHRRRGAJSA-N
MW291.39 g/mol
LogP0.62
Rot. Bonds2

About (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione

(9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione (PubChem CID 124829802) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione.

Molecular Properties

Compound Name(9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione
PubChem CID124829802
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione
SMILESCC1=CCC[C@H](C)[C@H]1CN1CCN2C(=O)C(=O)NC[C@H]2C1
InChIInChI=1S/C16H25N3O2/c1-11-4-3-5-12(2)14(11)10-18-6-7-19-13(9-18)8-17-15(20)16(19)21/h4,12-14H,3,5-10H2,1-2H3,(H,17,20)/t12-,13-,14-/m0/s1
InChIKeyFYXURWJCLNMXEB-IHRRRGAJSA-N
XLogP0.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
The IUPAC name of (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione (CID 124829802) is (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione.
What is the SMILES notation for (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
The canonical SMILES for (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione is CC1=CCC[C@H](C)[C@H]1CN1CCN2C(=O)C(=O)NC[C@H]2C1.
What is the InChIKey of (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
The InChIKey is FYXURWJCLNMXEB-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-4-3-5-12(2)14(11)10-18-6-7-19-13(9-18)8-17-15(20)16(19)21/h4,12-14H,3,5-10H2,1-2H3,(H,17,20)/t12-,13-,14-/m0/s1.
What are the key properties of (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione?
(9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione has a molecular weight of 291.39 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-6,7-dione is sourced from PubChem (CID 124829802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).