(7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

C23H26N4O3S — CID 56860407

IUPAC(7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESO=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]12
InChIInChI=1S/C23H26N4O3S/c28-21-20-14-26(23(30)24-13-17-7-3-1-4-8-17)11-12-27(20)22(29)19(25-21)16-31-15-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,30)(H,25,28)/t19-,20+/m0/s1
InChIKeyPWSIELCRPWUZCC-VQTJNVASSA-N
MW438.55 g/mol
LogP1.84
Rot. Bonds6

About (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

(7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 56860407) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID56860407
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESO=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]12
InChIInChI=1S/C23H26N4O3S/c28-21-20-14-26(23(30)24-13-17-7-3-1-4-8-17)11-12-27(20)22(29)19(25-21)16-31-15-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,30)(H,25,28)/t19-,20+/m0/s1
InChIKeyPWSIELCRPWUZCC-VQTJNVASSA-N
XLogP1.84
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 56860407) is (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]12.
What is the InChIKey of (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is PWSIELCRPWUZCC-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-21-20-14-26(23(30)24-13-17-7-3-1-4-8-17)11-12-27(20)22(29)19(25-21)16-31-15-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,30)(H,25,28)/t19-,20+/m0/s1.
What are the key properties of (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-N-benzyl-7-(benzylsulfanylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 56860407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).