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

C24H23N3O4S — CID 56856235

IUPAC(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C[C@H]12
InChIInChI=1S/C24H23N3O4S/c28-23-22-16-26(32(30,31)20-11-10-18-8-4-5-9-19(18)15-20)12-13-27(22)24(29)21(25-23)14-17-6-2-1-3-7-17/h1-11,15,21-22H,12-14,16H2,(H,25,28)/t21-,22+/m0/s1
InChIKeyLWMSALJTBZEPMU-FCHUYYIVSA-N
MW449.53 g/mol
LogP1.78
Rot. Bonds4

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

(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56856235) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56856235
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C[C@H]12
InChIInChI=1S/C24H23N3O4S/c28-23-22-16-26(32(30,31)20-11-10-18-8-4-5-9-19(18)15-20)12-13-27(22)24(29)21(25-23)14-17-6-2-1-3-7-17/h1-11,15,21-22H,12-14,16H2,(H,25,28)/t21-,22+/m0/s1
InChIKeyLWMSALJTBZEPMU-FCHUYYIVSA-N
XLogP1.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
(7R,9aR)-7-benzyl-2-[(2-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854096
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
CID 11885856
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
(7R,9aR)-2-(2,5-dimethylphenyl)sulfonyl-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852605
(7R,9aS)-7-benzyl-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156119
2-(2-aminopropanoyl)-7-benzyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78455039
(7R,9aR)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56856235) is (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-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-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is LWMSALJTBZEPMU-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-23-22-16-26(32(30,31)20-11-10-18-8-4-5-9-19(18)15-20)12-13-27(22)24(29)21(25-23)14-17-6-2-1-3-7-17/h1-11,15,21-22H,12-14,16H2,(H,25,28)/t21-,22+/m0/s1.
What are the key properties of (7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-benzyl-2-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 449.53 g/mol, XLogP of 1.78, 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-naphthalen-2-ylsulfonyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56856235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).