[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol

C22H30N4O — CID 124877798

IUPAC[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(Cc3cccnc3)CCN21
InChIInChI=1S/C22H30N4O/c1-22(18-27)17-25(13-19-6-3-2-4-7-19)16-21-15-24(10-11-26(21)22)14-20-8-5-9-23-12-20/h2-9,12,21,27H,10-11,13-18H2,1H3/t21-,22-/m0/s1
InChIKeyVAMGNXYRRATOAV-VXKWHMMOSA-N
MW366.51 g/mol
LogP1.83
Rot. Bonds5

About [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol

[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol (PubChem CID 124877798) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol.

Molecular Properties

Compound Name[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
PubChem CID124877798
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(Cc3cccnc3)CCN21
InChIInChI=1S/C22H30N4O/c1-22(18-27)17-25(13-19-6-3-2-4-7-19)16-21-15-24(10-11-26(21)22)14-20-8-5-9-23-12-20/h2-9,12,21,27H,10-11,13-18H2,1H3/t21-,22-/m0/s1
InChIKeyVAMGNXYRRATOAV-VXKWHMMOSA-N
XLogP1.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
CID 124877955
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
1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
CID 162937504
[(4S,9aR)-2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(oxan-4-yl)methanone
CID 124877365
2-[(2S)-1-benzyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
CID 92629095
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
[3,3-dimethyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
CID 117024926
(1R)-2-[(2R)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-phenylethanol
CID 95336645
3-ethyl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 114510870
1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
CID 134071620
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
1-benzyl-3-(pyridin-3-ylmethyl)piperidin-3-ol
CID 104735832

Frequently Asked Questions

What is the IUPAC name of [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
The IUPAC name of [(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) is [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol.
What is the SMILES notation for [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
The canonical SMILES for [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol is C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(Cc3cccnc3)CCN21.
What is the InChIKey of [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
The InChIKey is VAMGNXYRRATOAV-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H30N4O/c1-22(18-27)17-25(13-19-6-3-2-4-7-19)16-21-15-24(10-11-26(21)22)14-20-8-5-9-23-12-20/h2-9,12,21,27H,10-11,13-18H2,1H3/t21-,22-/m0/s1.
What are the key properties of [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol has a molecular weight of 366.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol is sourced from PubChem (CID 124877798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).