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

C20H22N4O2 — CID 56860489

IUPAC(7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccn3)C[C@H]12
InChIInChI=1S/C20H22N4O2/c25-19-18-14-23(13-16-8-4-5-9-21-16)10-11-24(18)20(26)17(22-19)12-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,22,25)/t17-,18+/m0/s1
InChIKeyPZDJFDAHEDBXTN-ZWKOTPCHSA-N
MW350.42 g/mol
LogP0.84
Rot. Bonds4

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

(7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56860489) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56860489
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccn3)C[C@H]12
InChIInChI=1S/C20H22N4O2/c25-19-18-14-23(13-16-8-4-5-9-21-16)10-11-24(18)20(26)17(22-19)12-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,22,25)/t17-,18+/m0/s1
InChIKeyPZDJFDAHEDBXTN-ZWKOTPCHSA-N
XLogP0.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56860489) is (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccn3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is PZDJFDAHEDBXTN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-18-14-23(13-16-8-4-5-9-21-16)10-11-24(18)20(26)17(22-19)12-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 350.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-benzyl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56860489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).