1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one

C19H32N4O4S — CID 45202394

IUPAC1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCCCn1c(CN2CCCC(CN3CCCC3=O)C2)cnc1S(C)(=O)=O
InChIInChI=1S/C19H32N4O4S/c1-27-11-5-10-23-17(12-20-19(23)28(2,25)26)15-21-8-3-6-16(13-21)14-22-9-4-7-18(22)24/h12,16H,3-11,13-15H2,1-2H3
InChIKeyAPIBRWKJXPUTOG-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.16
Rot. Bonds9

About 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one

1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 45202394) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
PubChem CID45202394
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCCCn1c(CN2CCCC(CN3CCCC3=O)C2)cnc1S(C)(=O)=O
InChIInChI=1S/C19H32N4O4S/c1-27-11-5-10-23-17(12-20-19(23)28(2,25)26)15-21-8-3-6-16(13-21)14-22-9-4-7-18(22)24/h12,16H,3-11,13-15H2,1-2H3
InChIKeyAPIBRWKJXPUTOG-UHFFFAOYSA-N
XLogP1.16
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.16
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

N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine
CID 29149768
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
(3S)-1-isobutyl-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone
CID 42098285
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45179161
N-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 45190169
N,N-diethyl-1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-pyrrolidinamine
CID 45191314
2-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine
CID 45201430
1-(1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45202528
1-ethyl-4-{[{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone
CID 45204959
1-[(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone
CID 45224517
4-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)carbonyl]morpholine
CID 45225562

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one (CID 45202394) is 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one is COCCCn1c(CN2CCCC(CN3CCCC3=O)C2)cnc1S(C)(=O)=O.
What is the InChIKey of 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is APIBRWKJXPUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-27-11-5-10-23-17(12-20-19(23)28(2,25)26)15-21-8-3-6-16(13-21)14-22-9-4-7-18(22)24/h12,16H,3-11,13-15H2,1-2H3.
What are the key properties of 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 412.56 g/mol, XLogP of 1.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 45202394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).