4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate

C22H34N5O3- — CID 163481025

IUPAC4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate
SMILESO=C(CN1CC[C@@H](N(O)Nc2ccc([O-])cc2)C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H35N5O3/c28-21-8-6-18(7-9-21)23-27(30)20-10-11-24(16-20)17-22(29)26-14-12-25(13-15-26)19-4-2-1-3-5-19/h6-9,19-20,23,28,30H,1-5,10-17H2/p-1/t20-/m1/s1
InChIKeyKWCSFCXLEHNDNB-HXUWFJFHSA-M
MW416.55 g/mol
LogP1.33
Rot. Bonds6

About 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate

4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate (PubChem CID 163481025) has the molecular formula C22H34N5O3- and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate.

Molecular Properties

Compound Name4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate
PubChem CID163481025
Molecular FormulaC22H34N5O3-
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Name4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate
SMILESO=C(CN1CC[C@@H](N(O)Nc2ccc([O-])cc2)C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H35N5O3/c28-21-8-6-18(7-9-21)23-27(30)20-10-11-24(16-20)17-22(29)26-14-12-25(13-15-26)19-4-2-1-3-5-19/h6-9,19-20,23,28,30H,1-5,10-17H2/p-1/t20-/m1/s1
InChIKeyKWCSFCXLEHNDNB-HXUWFJFHSA-M
XLogP1.33
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone;trihydrochloride
CID 75494461
2-(4-cyclohexylpiperazin-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 134483239
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-phenylpiperidin-1-yl)ethanone
CID 77083575
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]cycloheptanecarboxamide
CID 57443202
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352
N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen
CID 143404377
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide
CID 57443212
2-(4-benzhydrylpiperazin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 57442367
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-cyclohexylacetamide
CID 57443186
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880
2-[4-[4-acetyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442657

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate?
The IUPAC name of 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate (CID 163481025) is 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate.
What is the SMILES notation for 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate?
The canonical SMILES for 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate is O=C(CN1CC[C@@H](N(O)Nc2ccc([O-])cc2)C1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate?
The InChIKey is KWCSFCXLEHNDNB-HXUWFJFHSA-M. The full InChI is InChI=1S/C22H35N5O3/c28-21-8-6-18(7-9-21)23-27(30)20-10-11-24(16-20)17-22(29)26-14-12-25(13-15-26)19-4-2-1-3-5-19/h6-9,19-20,23,28,30H,1-5,10-17H2/p-1/t20-/m1/s1.
What are the key properties of 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate?
4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate has a molecular weight of 416.55 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate is sourced from PubChem (CID 163481025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).