2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone

C22H33N3O3 — CID 56867819

IUPAC2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN([C@H]2CN(C(=O)CC3CCCC3)C[C@@H]2O)CC1
InChIInChI=1S/C22H33N3O3/c1-28-21-9-5-4-8-18(21)23-10-12-24(13-11-23)19-15-25(16-20(19)26)22(27)14-17-6-2-3-7-17/h4-5,8-9,17,19-20,26H,2-3,6-7,10-16H2,1H3/t19-,20-/m0/s1
InChIKeyNEASNIJMLGEMFM-PMACEKPBSA-N
MW387.52 g/mol
LogP1.97
Rot. Bonds5

About 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone

2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 56867819) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID56867819
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN([C@H]2CN(C(=O)CC3CCCC3)C[C@@H]2O)CC1
InChIInChI=1S/C22H33N3O3/c1-28-21-9-5-4-8-18(21)23-10-12-24(13-11-23)19-15-25(16-20(19)26)22(27)14-17-6-2-3-7-17/h4-5,8-9,17,19-20,26H,2-3,6-7,10-16H2,1H3/t19-,20-/m0/s1
InChIKeyNEASNIJMLGEMFM-PMACEKPBSA-N
XLogP1.97
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108066
1-(2-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]piperazine
CID 124636506
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 24719056
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-cyclopentyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159270
cyclohexyl-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42567976
2-cyclohexyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965524
(3S,4aS,8aR)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 11891292
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpiperidin-4-amine
CID 82171487
(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 54490932

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone (CID 56867819) is 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone is COc1ccccc1N1CCN([C@H]2CN(C(=O)CC3CCCC3)C[C@@H]2O)CC1.
What is the InChIKey of 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is NEASNIJMLGEMFM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-28-21-9-5-4-8-18(21)23-10-12-24(13-11-23)19-15-25(16-20(19)26)22(27)14-17-6-2-3-7-17/h4-5,8-9,17,19-20,26H,2-3,6-7,10-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone?
2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 387.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56867819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).