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

C19H34N4O3S — CID 45230864

IUPAC2-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOCCn1c(CN2CCN3CCCC3C2)cnc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C19H34N4O3S/c1-19(2,3)15-27(24,25)18-20-12-17(23(18)10-11-26-4)14-21-8-9-22-7-5-6-16(22)13-21/h12,16H,5-11,13-15H2,1-4H3
InChIKeyOAKHOZXXVTWQTP-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.63
Rot. Bonds7

About 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

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 (PubChem CID 45230864) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID45230864
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name2-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOCCn1c(CN2CCN3CCCC3C2)cnc1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C19H34N4O3S/c1-19(2,3)15-27(24,25)18-20-12-17(23(18)10-11-26-4)14-21-8-9-22-7-5-6-16(22)13-21/h12,16H,5-11,13-15H2,1-4H3
InChIKeyOAKHOZXXVTWQTP-UHFFFAOYSA-N
XLogP1.63
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[[(3R)-1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 26411995
(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
1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methoxyethyl)piperazine
CID 30722807
3-[1-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 45207226
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine
CID 45218003
4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine
CID 25278404
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-phenylpiperazine
CID 31016672
3-[[1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-4-yl]oxymethyl]pyridine
CID 42196657
2-[1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 45252050
N,N-diethyl-1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]pyrrolidin-3-amine
CID 45191314
[1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-2-yl]methanol
CID 45221955
N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(CN2CCN3CCCC3C2)cnc1S(=O)(=O)CC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is OAKHOZXXVTWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-19(2,3)15-27(24,25)18-20-12-17(23(18)10-11-26-4)14-21-8-9-22-7-5-6-16(22)13-21/h12,16H,5-11,13-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 398.57 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45230864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).