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

C17H26N4O — CID 124875248

IUPAC1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(Cc3cccnc3)CCN2C(C)(C)C1
InChIInChI=1S/C17H26N4O/c1-14(22)20-12-16-11-19(10-15-5-4-6-18-9-15)7-8-21(16)17(2,3)13-20/h4-6,9,16H,7-8,10-13H2,1-3H3/t16-/m0/s1
InChIKeyGMSBEZNHMXKRBI-INIZCTEOSA-N
MW302.42 g/mol
LogP1.21
Rot. Bonds2

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

1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 124875248) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
PubChem CID124875248
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(Cc3cccnc3)CCN2C(C)(C)C1
InChIInChI=1S/C17H26N4O/c1-14(22)20-12-16-11-19(10-15-5-4-6-18-9-15)7-8-21(16)17(2,3)13-20/h4-6,9,16H,7-8,10-13H2,1-3H3/t16-/m0/s1
InChIKeyGMSBEZNHMXKRBI-INIZCTEOSA-N
XLogP1.21
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
CID 124877798
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
(5S)-7-acetyl-2-ethyl-10-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360175
(2R)-N,N-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 97325846
1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride
CID 155862206
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
[3,3-dimethyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
CID 117024926
[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone
CID 162953535
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797

Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone (CID 124875248) is 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone is CC(=O)N1C[C@@H]2CN(Cc3cccnc3)CCN2C(C)(C)C1.
What is the InChIKey of 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is GMSBEZNHMXKRBI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N4O/c1-14(22)20-12-16-11-19(10-15-5-4-6-18-9-15)7-8-21(16)17(2,3)13-20/h4-6,9,16H,7-8,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 124875248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).