2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H28N4O3S — CID 45201430

IUPAC2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOCCCn1c(CN2CCN3CCCC3C2)cnc1S(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-23-10-4-7-20-15(11-17-16(20)24(2,21)22)13-18-8-9-19-6-3-5-14(19)12-18/h11,14H,3-10,12-13H2,1-2H3
InChIKeyQCUNBFALGYGUKQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.60
Rot. Bonds7

About 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 45201430) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID45201430
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOCCCn1c(CN2CCN3CCCC3C2)cnc1S(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-23-10-4-7-20-15(11-17-16(20)24(2,21)22)13-18-8-9-19-6-3-5-14(19)12-18/h11,14H,3-10,12-13H2,1-2H3
InChIKeyQCUNBFALGYGUKQ-UHFFFAOYSA-N
XLogP0.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 26399203
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
2-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine
CID 45183265
Sdccgsbi-0114825.P001
CID 28394144
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine
CID 28309810
N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28392374
1-cyclohexyl-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperazine
CID 28393918
(2R*,6S*)-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28738563
N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine
CID 29149768
1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 42098570
N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 42595872
N,N-diethyl-1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-pyrrolidinamine
CID 45191314

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 45201430) is 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COCCCn1c(CN2CCN3CCCC3C2)cnc1S(C)(=O)=O.
What is the InChIKey of 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QCUNBFALGYGUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-23-10-4-7-20-15(11-17-16(20)24(2,21)22)13-18-8-9-19-6-3-5-14(19)12-18/h11,14H,3-10,12-13H2,1-2H3.
What are the key properties of 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 356.49 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 45201430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).