1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one

C21H34N4O4S — CID 26406414

IUPAC1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCCn1c(CN2CCC[C@@H](CN3CCCC3=O)C2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C21H34N4O4S/c1-29-11-10-25-19(12-22-21(25)30(27,28)16-17-6-7-17)15-23-8-2-4-18(13-23)14-24-9-3-5-20(24)26/h12,17-18H,2-11,13-16H2,1H3/t18-/m1/s1
InChIKeyXVOAQOJZBVNQRB-GOSISDBHSA-N
MW438.59 g/mol
LogP1.55
Rot. Bonds10

About 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one

1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 26406414) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
PubChem CID26406414
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCCn1c(CN2CCC[C@@H](CN3CCCC3=O)C2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C21H34N4O4S/c1-29-11-10-25-19(12-22-21(25)30(27,28)16-17-6-7-17)15-23-8-2-4-18(13-23)14-24-9-3-5-20(24)26/h12,17-18H,2-11,13-16H2,1H3/t18-/m1/s1
InChIKeyXVOAQOJZBVNQRB-GOSISDBHSA-N
XLogP1.55
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine
CID 45185543
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 45207185
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
1-acetyl-4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane
CID 25274489
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42094398
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
4-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45178507
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45179161
4-[(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]morpholine
CID 45189550
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(methoxymethyl)piperidine
CID 45193242

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one (CID 26406414) is 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one is COCCn1c(CN2CCC[C@@H](CN3CCCC3=O)C2)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is XVOAQOJZBVNQRB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-29-11-10-25-19(12-22-21(25)30(27,28)16-17-6-7-17)15-23-8-2-4-18(13-23)14-24-9-3-5-20(24)26/h12,17-18H,2-11,13-16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 438.59 g/mol, XLogP of 1.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 26406414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).