[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate

C26H30N4O5 — CID 44962872

IUPAC[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(CCNC(=O)C2CC(=O)N(c3ccccc3)C2)CC1
InChIInChI=1S/C26H30N4O5/c1-19(31)35-23-10-6-5-9-22(23)26(34)29-15-13-28(14-16-29)12-11-27-25(33)20-17-24(32)30(18-20)21-7-3-2-4-8-21/h2-10,20H,11-18H2,1H3,(H,27,33)
InChIKeyJJYNXCGOCMKSEM-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.54
Rot. Bonds7

About [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate

[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 44962872) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID44962872
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N1CCN(CCNC(=O)C2CC(=O)N(c3ccccc3)C2)CC1
InChIInChI=1S/C26H30N4O5/c1-19(31)35-23-10-6-5-9-22(23)26(34)29-15-13-28(14-16-29)12-11-27-25(33)20-17-24(32)30(18-20)21-7-3-2-4-8-21/h2-10,20H,11-18H2,1H3,(H,27,33)
InChIKeyJJYNXCGOCMKSEM-UHFFFAOYSA-N
XLogP1.54
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44962602
N-[2-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44962660
N-[2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44962770
N-[2-[4-(2-cyclopentylacetyl)piperazin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44962620
(3S)-N-(2-acetamidoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 94094414
(3S)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39037161
N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110620154
N-(2-aminoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 90489047
1-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 113188045
N-hexyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080521
[2-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 3364614
ethyl 2-oxo-2-[2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]ethylamino]acetate
CID 29136225

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate (CID 44962872) is [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N1CCN(CCNC(=O)C2CC(=O)N(c3ccccc3)C2)CC1.
What is the InChIKey of [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is JJYNXCGOCMKSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-19(31)35-23-10-6-5-9-22(23)26(34)29-15-13-28(14-16-29)12-11-27-25(33)20-17-24(32)30(18-20)21-7-3-2-4-8-21/h2-10,20H,11-18H2,1H3,(H,27,33).
What are the key properties of [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate?
[2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 478.55 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]ethyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 44962872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).