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

C22H35N3O — CID 124877955

IUPAC[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C3CCCCC3)CCN21
InChIInChI=1S/C22H35N3O/c1-22(18-26)17-23(14-19-8-4-2-5-9-19)15-21-16-24(12-13-25(21)22)20-10-6-3-7-11-20/h2,4-5,8-9,20-21,26H,3,6-7,10-18H2,1H3/t21-,22+/m1/s1
InChIKeyVWNYOBZHWDCYFB-YADHBBJMSA-N
MW357.54 g/mol
LogP2.57
Rot. Bonds4

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

[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol (PubChem CID 124877955) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol.

Molecular Properties

Compound Name[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
PubChem CID124877955
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C3CCCCC3)CCN21
InChIInChI=1S/C22H35N3O/c1-22(18-26)17-23(14-19-8-4-2-5-9-19)15-21-16-24(12-13-25(21)22)20-10-6-3-7-11-20/h2,4-5,8-9,20-21,26H,3,6-7,10-18H2,1H3/t21-,22+/m1/s1
InChIKeyVWNYOBZHWDCYFB-YADHBBJMSA-N
XLogP2.57
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
[(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
1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
CID 162937504
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzyl-4-(3-methylpiperidin-1-yl)piperidine
CID 2846252
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(1-benzyl-3-cyclopentylpyrrolidin-3-yl)methanamine
CID 83825709

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
The IUPAC name of [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol (CID 124877955) is [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol.
What is the SMILES notation for [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
The canonical SMILES for [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-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(C3CCCCC3)CCN21.
What is the InChIKey of [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
The InChIKey is VWNYOBZHWDCYFB-YADHBBJMSA-N. The full InChI is InChI=1S/C22H35N3O/c1-22(18-26)17-23(14-19-8-4-2-5-9-19)15-21-16-24(12-13-25(21)22)20-10-6-3-7-11-20/h2,4-5,8-9,20-21,26H,3,6-7,10-18H2,1H3/t21-,22+/m1/s1.
What are the key properties of [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol?
[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol has a molecular weight of 357.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol is sourced from PubChem (CID 124877955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).