1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride

C24H33Cl2N3O2 — CID 86600045

IUPAC1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride
SMILESCOCCC(=O)N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C24H31N3O2.2ClH/c1-29-15-12-23(28)26-13-14-27-21(18-26)16-25-17-22(27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-11,21-22,24-25H,12-18H2,1H3;2*1H/t21-,22+;;/m1../s1
InChIKeyMKMNQNUYHCQVIL-ZZYOSWMOSA-N
MW466.45 g/mol
LogP3.18
Rot. Bonds6

About 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride

1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride (PubChem CID 86600045) has the molecular formula C24H33Cl2N3O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride
PubChem CID86600045
Molecular FormulaC24H33Cl2N3O2
Molecular Weight466.45 g/mol
Exact Mass465.19
IUPAC Name1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride
SMILESCOCCC(=O)N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C24H31N3O2.2ClH/c1-29-15-12-23(28)26-13-14-27-21(18-26)16-25-17-22(27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-11,21-22,24-25H,12-18H2,1H3;2*1H/t21-,22+;;/m1../s1
InChIKeyMKMNQNUYHCQVIL-ZZYOSWMOSA-N
XLogP3.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride with MolForge

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Related Compounds

benzyl 6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate;dihydrochloride
CID 22674508
1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-2,2,2-trifluoroethanone
CID 86600064
1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride
CID 87987716
1-[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one
CID 87987353
1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one
CID 91220509
[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride
CID 70018645
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-phenoxypropan-1-one
CID 134702400
1-[4-benzhydryl-2-[(2,4,6-trimethoxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethanone;dihydrochloride
CID 22674941
1-[(9aR)-4-benzhydryl-2-[(2,4,6-trimethoxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethanone;dihydrochloride
CID 70018925
(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 70018765

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride?
The IUPAC name of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride (CID 86600045) is 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride?
The canonical SMILES for 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride is COCCC(=O)N1CCN2[C@H](CNC[C@H]2C(c2ccccc2)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride?
The InChIKey is MKMNQNUYHCQVIL-ZZYOSWMOSA-N. The full InChI is InChI=1S/C24H31N3O2.2ClH/c1-29-15-12-23(28)26-13-14-27-21(18-26)16-25-17-22(27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20;;/h2-11,21-22,24-25H,12-18H2,1H3;2*1H/t21-,22+;;/m1../s1.
What are the key properties of 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride?
1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride has a molecular weight of 466.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride is sourced from PubChem (CID 86600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).