4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C20H20ClN5O3 — CID 136620526

IUPAC4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)C(=O)N(CCN1CCCC1)C2=O)c1c(Cl)cc[nH]c1=O
InChIInChI=1S/C20H20ClN5O3/c21-15-5-6-23-18(27)16(15)17(22)24-12-3-4-13-14(11-12)20(29)26(19(13)28)10-9-25-7-1-2-8-25/h3-6,11H,1-2,7-10H2,(H2,22,24)(H,23,27)
InChIKeyUIJOJCIPHFHLJJ-UHFFFAOYSA-N
MW413.87 g/mol
LogP1.76
Rot. Bonds5

About 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136620526) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136620526
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)C(=O)N(CCN1CCCC1)C2=O)c1c(Cl)cc[nH]c1=O
InChIInChI=1S/C20H20ClN5O3/c21-15-5-6-23-18(27)16(15)17(22)24-12-3-4-13-14(11-12)20(29)26(19(13)28)10-9-25-7-1-2-8-25/h3-6,11H,1-2,7-10H2,(H2,22,24)(H,23,27)
InChIKeyUIJOJCIPHFHLJJ-UHFFFAOYSA-N
XLogP1.76
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282181
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713020
4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 145065603
5-amino-2-[2-[methyl-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]amino]ethyl]isoindole-1,3-dione
CID 11078807
5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 11729304
(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
CID 89149219
(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
CID 89149225
(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
CID 89149226
(2E,4Z)-5-amino-3-chloro-N'-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
CID 118297482
2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;hydrochloride
CID 135261941

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136620526) is 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)C(=O)N(CCN1CCCC1)C2=O)c1c(Cl)cc[nH]c1=O.
What is the InChIKey of 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is UIJOJCIPHFHLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c21-15-5-6-23-18(27)16(15)17(22)24-12-3-4-13-14(11-12)20(29)26(19(13)28)10-9-25-7-1-2-8-25/h3-6,11H,1-2,7-10H2,(H2,22,24)(H,23,27).
What are the key properties of 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 413.87 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136620526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).