(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C23H27N3O3S — CID 56860579

IUPAC(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCSc1cccc(CN2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C23H27N3O3S/c1-30-19-9-5-8-18(12-19)13-25-10-11-26-21(14-25)22(27)24-20(23(26)28)16-29-15-17-6-3-2-4-7-17/h2-9,12,20-21H,10-11,13-16H2,1H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyYFVUUVDGXOPEJZ-LEWJYISDSA-N
MW425.55 g/mol
LogP2.14
Rot. Bonds7

About (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56860579) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56860579
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCSc1cccc(CN2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C23H27N3O3S/c1-30-19-9-5-8-18(12-19)13-25-10-11-26-21(14-25)22(27)24-20(23(26)28)16-29-15-17-6-3-2-4-7-17/h2-9,12,20-21H,10-11,13-16H2,1H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyYFVUUVDGXOPEJZ-LEWJYISDSA-N
XLogP2.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56860579) is (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CSc1cccc(CN2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)c1.
What is the InChIKey of (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is YFVUUVDGXOPEJZ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-30-19-9-5-8-18(12-19)13-25-10-11-26-21(14-25)22(27)24-20(23(26)28)16-29-15-17-6-3-2-4-7-17/h2-9,12,20-21H,10-11,13-16H2,1H3,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 425.55 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56860579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).