(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride

C18H21ClN4O4 — CID 90005762

IUPAC(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C1CCC(N2Cc3c(NC(=O)[C@@H]4CCCN4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C18H20N4O4.ClH/c23-15-7-6-14(17(25)21-15)22-9-11-10(18(22)26)3-1-4-12(11)20-16(24)13-5-2-8-19-13;/h1,3-4,13-14,19H,2,5-9H2,(H,20,24)(H,21,23,25);1H/t13-,14?;/m0./s1
InChIKeyJHJCJJYDJZAVGO-GPFYXIAXSA-N
MW392.84 g/mol
LogP0.56
Rot. Bonds3

About (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90005762) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID90005762
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C1CCC(N2Cc3c(NC(=O)[C@@H]4CCCN4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C18H20N4O4.ClH/c23-15-7-6-14(17(25)21-15)22-9-11-10(18(22)26)3-1-4-12(11)20-16(24)13-5-2-8-19-13;/h1,3-4,13-14,19H,2,5-9H2,(H,20,24)(H,21,23,25);1H/t13-,14?;/m0./s1
InChIKeyJHJCJJYDJZAVGO-GPFYXIAXSA-N
XLogP0.56
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
3-[3-oxo-7-[[4-[(2S)-piperidine-2-carbonyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718490
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-fluorobenzamide
CID 154810838
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
2-(2-aminoethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;hydrochloride
CID 155292321
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-fluorothiophene-2-carboxamide
CID 166425662
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,4-difluorobenzamide
CID 154810843

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 90005762) is (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C1CCC(N2Cc3c(NC(=O)[C@@H]4CCCN4)cccc3C2=O)C(=O)N1.
What is the InChIKey of (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JHJCJJYDJZAVGO-GPFYXIAXSA-N. The full InChI is InChI=1S/C18H20N4O4.ClH/c23-15-7-6-14(17(25)21-15)22-9-11-10(18(22)26)3-1-4-12(11)20-16(24)13-5-2-8-19-13;/h1,3-4,13-14,19H,2,5-9H2,(H,20,24)(H,21,23,25);1H/t13-,14?;/m0./s1.
What are the key properties of (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 392.84 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90005762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).