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

C22H24ClN5O3 — CID 136620531

IUPAC4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)C(=O)N(CCCCN1CCCC1)C2=O)c1c(Cl)cc[nH]c1=O
InChIInChI=1S/C22H24ClN5O3/c23-17-7-8-25-20(29)18(17)19(24)26-14-5-6-15-16(13-14)22(31)28(21(15)30)12-4-3-11-27-9-1-2-10-27/h5-8,13H,1-4,9-12H2,(H2,24,26)(H,25,29)
InChIKeyFVDKIHCEHRJLFL-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.54
Rot. Bonds7

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

4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136620531) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136620531
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)C(=O)N(CCCCN1CCCC1)C2=O)c1c(Cl)cc[nH]c1=O
InChIInChI=1S/C22H24ClN5O3/c23-17-7-8-25-20(29)18(17)19(24)26-14-5-6-15-16(13-14)22(31)28(21(15)30)12-4-3-11-27-9-1-2-10-27/h5-8,13H,1-4,9-12H2,(H2,24,26)(H,25,29)
InChIKeyFVDKIHCEHRJLFL-UHFFFAOYSA-N
XLogP2.54
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-pyrrolidin-1-ylbutyl)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

5-amino-2-[4-(5-amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-1H-isoindole-1,3(2H)-dione
CID 1720738
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
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
1,6-Bis(5-amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-hexane
CID 3491209
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337
5-Amino-2-[7-(5-amino-1,3-dioxoisoindol-2-yl)heptyl]isoindole-1,3-dione
CID 4058301
2-[6-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10357617
5-Amino-2-[5-(5-amino-1,3-dioxoisoindol-2-yl)pentyl]isoindole-1,3-dione
CID 13878614
N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797583
(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'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136620531) is 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)C(=O)N(CCCCN1CCCC1)C2=O)c1c(Cl)cc[nH]c1=O.
What is the InChIKey of 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is FVDKIHCEHRJLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c23-17-7-8-25-20(29)18(17)19(24)26-14-5-6-15-16(13-14)22(31)28(21(15)30)12-4-3-11-27-9-1-2-10-27/h5-8,13H,1-4,9-12H2,(H2,24,26)(H,25,29).
What are the key properties of 4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 441.92 g/mol, XLogP of 2.54, 7 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-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136620531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).