(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C22H32N4O2S — CID 124838678

IUPAC(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCS(=O)(=O)c1ncc(CN2CCN3CCC[C@H]3C2)n1CCCc1ccccc1
InChIInChI=1S/C22H32N4O2S/c1-2-29(27,28)22-23-16-21(18-24-14-15-25-12-7-11-20(25)17-24)26(22)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3/t20-/m0/s1
InChIKeyUMTYKXHPMFYJPV-FQEVSTJZSA-N
MW416.59 g/mol
LogP2.59
Rot. Bonds8

About (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124838678) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124838678
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCS(=O)(=O)c1ncc(CN2CCN3CCC[C@H]3C2)n1CCCc1ccccc1
InChIInChI=1S/C22H32N4O2S/c1-2-29(27,28)22-23-16-21(18-24-14-15-25-12-7-11-20(25)17-24)26(22)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3/t20-/m0/s1
InChIKeyUMTYKXHPMFYJPV-FQEVSTJZSA-N
XLogP2.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
2-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 45230864
(3S)-1-ethyl-4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-methylpiperazin-2-one
CID 42287099
3-[1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
CID 45207605
2-[(2S)-1-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 25286200
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-phenylpiperazine
CID 31016672
[(3S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26407966
(3S)-3-(methoxymethyl)-1-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]piperidine
CID 42510396
1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-4-methylpiperazine
CID 29087003
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
(3R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidine
CID 42098539
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124838678) is (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCS(=O)(=O)c1ncc(CN2CCN3CCC[C@H]3C2)n1CCCc1ccccc1.
What is the InChIKey of (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is UMTYKXHPMFYJPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-2-29(27,28)22-23-16-21(18-24-14-15-25-12-7-11-20(25)17-24)26(22)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,16,20H,2,6-7,10-15,17-18H2,1H3/t20-/m0/s1.
What are the key properties of (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 416.59 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124838678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).