4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C21H22ClN5O3 — CID 136620532

IUPAC4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCN1CCCC1CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C21H22ClN5O3/c1-2-26-9-3-4-13(26)11-27-20(29)14-6-5-12(10-15(14)21(27)30)25-18(23)17-16(22)7-8-24-19(17)28/h5-8,10,13H,2-4,9,11H2,1H3,(H2,23,25)(H,24,28)
InChIKeyXVPPMVNFGUBZQO-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.15
Rot. Bonds5

About 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136620532) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136620532
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCN1CCCC1CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C21H22ClN5O3/c1-2-26-9-3-4-13(26)11-27-20(29)14-6-5-12(10-15(14)21(27)30)25-18(23)17-16(22)7-8-24-19(17)28/h5-8,10,13H,2-4,9,11H2,1H3,(H2,23,25)(H,24,28)
InChIKeyXVPPMVNFGUBZQO-UHFFFAOYSA-N
XLogP2.15
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.15
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'}

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Related Compounds

5-amino-2-(2,5-dioxopyrrolidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 155525121
5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
CID 138756818
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
2-[6-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10357617
2-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-5-(pyrrolidin-3-ylamino)-3H-isoindol-1-one
CID 70328533
(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136620532) is 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CCN1CCCC1CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O.
What is the InChIKey of 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is XVPPMVNFGUBZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-2-26-9-3-4-13(26)11-27-20(29)14-6-5-12(10-15(14)21(27)30)25-18(23)17-16(22)7-8-24-19(17)28/h5-8,10,13H,2-4,9,11H2,1H3,(H2,23,25)(H,24,28).
What are the key properties of 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 427.89 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136620532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).