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

C16H29N3O3S — CID 124874082

IUPAC[(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
SMILESCC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C(=O)C3CCCC3)CCN21
InChIInChI=1S/C16H29N3O3S/c1-16(2)12-18(23(3,21)22)11-14-10-17(8-9-19(14)16)15(20)13-6-4-5-7-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyCNLGDIDIIUDEDS-AWEZNQCLSA-N
MW343.49 g/mol
LogP0.74
Rot. Bonds2

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

[(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone (PubChem CID 124874082) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
PubChem CID124874082
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name[(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
SMILESCC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C(=O)C3CCCC3)CCN21
InChIInChI=1S/C16H29N3O3S/c1-16(2)12-18(23(3,21)22)11-14-10-17(8-9-19(14)16)15(20)13-6-4-5-7-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyCNLGDIDIIUDEDS-AWEZNQCLSA-N
XLogP0.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-(oxan-4-yl)methanone
CID 162800436
1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one
CID 162954776
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 124878577
(3,3-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 70702941
1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43171029
methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161585
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 79030868
(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine
CID 124876390

Frequently Asked Questions

What is the IUPAC name of [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
The IUPAC name of [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone (CID 124874082) is [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone.
What is the SMILES notation for [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
The canonical SMILES for [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone is CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C(=O)C3CCCC3)CCN21.
What is the InChIKey of [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
The InChIKey is CNLGDIDIIUDEDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-16(2)12-18(23(3,21)22)11-14-10-17(8-9-19(14)16)15(20)13-6-4-5-7-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone?
[(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone has a molecular weight of 343.49 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone is sourced from PubChem (CID 124874082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).