(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide

C22H27N5O3 — CID 58985278

IUPAC(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C22H27N5O3/c28-19-6-4-18(5-7-19)24-22(30)17-8-10-25(15-17)16-21(29)27-13-11-26(12-14-27)20-3-1-2-9-23-20/h1-7,9,17,28H,8,10-16H2,(H,24,30)/t17-/m1/s1
InChIKeyXAOIMYKWBVXEOW-QGZVFWFLSA-N
MW409.49 g/mol
LogP1.40
Rot. Bonds5

About (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide

(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 58985278) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID58985278
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C22H27N5O3/c28-19-6-4-18(5-7-19)24-22(30)17-8-10-25(15-17)16-21(29)27-13-11-26(12-14-27)20-3-1-2-9-23-20/h1-7,9,17,28H,8,10-16H2,(H,24,30)/t17-/m1/s1
InChIKeyXAOIMYKWBVXEOW-QGZVFWFLSA-N
XLogP1.40
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide
CID 163589087
(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985307
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
N-(4-hydroxyphenyl)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58985273
N-(4-hydroxyphenyl)-1-[2-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 91563948
1-[2-[4-(6-cyanocyclohexa-2,4-dien-1-yl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 71173364
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1-(4-hydroxypiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 111446252
(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 159500587
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
N-[1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37476198
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide (CID 58985278) is (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is XAOIMYKWBVXEOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N5O3/c28-19-6-4-18(5-7-19)24-22(30)17-8-10-25(15-17)16-21(29)27-13-11-26(12-14-27)20-3-1-2-9-23-20/h1-7,9,17,28H,8,10-16H2,(H,24,30)/t17-/m1/s1.
What are the key properties of (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide?
(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58985278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).