[(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

C22H33N3O3 — CID 124877365

IUPAC[(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
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)C3CCOCC3)CCN21
InChIInChI=1S/C22H33N3O3/c1-22(17-26)16-23(13-18-5-3-2-4-6-18)14-20-15-24(9-10-25(20)22)21(27)19-7-11-28-12-8-19/h2-6,19-20,26H,7-17H2,1H3/t20-,22+/m1/s1
InChIKeyRYAPCKHBFIHLRO-IRLDBZIGSA-N
MW387.52 g/mol
LogP1.19
Rot. Bonds4

About [(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

[(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 (PubChem CID 124877365) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124877365
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name[(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
SMILESC[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)C3CCOCC3)CCN21
InChIInChI=1S/C22H33N3O3/c1-22(17-26)16-23(13-18-5-3-2-4-6-18)14-20-15-24(9-10-25(20)22)21(27)19-7-11-28-12-8-19/h2-6,19-20,26H,7-17H2,1H3/t20-,22+/m1/s1
InChIKeyRYAPCKHBFIHLRO-IRLDBZIGSA-N
XLogP1.19
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

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-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
CID 124877955
[(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
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(oxan-4-yl)methanone
CID 91910416
[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 124878577
7-(oxane-4-carbonyl)-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162790307
1-(4-benzylpiperazin-1-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55446651
[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 56752149
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
oxan-4-yl-[(2R)-2-(2-phenylethyl)morpholin-4-yl]methanone
CID 25457524
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
CID 124873323
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)C3CCOCC3)CCN21.
What is the InChIKey of [(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?
The InChIKey is RYAPCKHBFIHLRO-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(17-26)16-23(13-18-5-3-2-4-6-18)14-20-15-24(9-10-25(20)22)21(27)19-7-11-28-12-8-19/h2-6,19-20,26H,7-17H2,1H3/t20-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 387.52 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124877365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).