(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone

C16H29N3O4S — CID 162800436

IUPAC(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone
SMILESCC1(C)CN(S(C)(=O)=O)CC2CN(C(=O)C3CCOCC3)CCN21
InChIInChI=1S/C16H29N3O4S/c1-16(2)12-18(24(3,21)22)11-14-10-17(6-7-19(14)16)15(20)13-4-8-23-9-5-13/h13-14H,4-12H2,1-3H3
InChIKeyGGSMFWNJBSELRS-UHFFFAOYSA-N
MW359.49 g/mol
LogP-0.02
Rot. Bonds2

About (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone

(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone (PubChem CID 162800436) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone
PubChem CID162800436
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone
SMILESCC1(C)CN(S(C)(=O)=O)CC2CN(C(=O)C3CCOCC3)CCN21
InChIInChI=1S/C16H29N3O4S/c1-16(2)12-18(24(3,21)22)11-14-10-17(6-7-19(14)16)15(20)13-4-8-23-9-5-13/h13-14H,4-12H2,1-3H3
InChIKeyGGSMFWNJBSELRS-UHFFFAOYSA-N
XLogP-0.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone?
The IUPAC name of (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone (CID 162800436) is (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone is CC1(C)CN(S(C)(=O)=O)CC2CN(C(=O)C3CCOCC3)CCN21.
What is the InChIKey of (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone?
The InChIKey is GGSMFWNJBSELRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-16(2)12-18(24(3,21)22)11-14-10-17(6-7-19(14)16)15(20)13-4-8-23-9-5-13/h13-14H,4-12H2,1-3H3.
What are the key properties of (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone?
(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone has a molecular weight of 359.49 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 162800436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).