4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C20H23N5O3 — CID 137282092

IUPAC4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1(N2Cc3cc(/N=C(\N)c4c(N)cc[nH]c4=O)ccc3C2=O)CCOCC1
InChIInChI=1S/C20H23N5O3/c1-20(5-8-28-9-6-20)25-11-12-10-13(2-3-14(12)19(25)27)24-17(22)16-15(21)4-7-23-18(16)26/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,22,24)(H3,21,23,26)
InChIKeyNMMIPEPYPIZHGN-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.52
Rot. Bonds3

About 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282092) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282092
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1(N2Cc3cc(/N=C(\N)c4c(N)cc[nH]c4=O)ccc3C2=O)CCOCC1
InChIInChI=1S/C20H23N5O3/c1-20(5-8-28-9-6-20)25-11-12-10-13(2-3-14(12)19(25)27)24-17(22)16-15(21)4-7-23-18(16)26/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,22,24)(H3,21,23,26)
InChIKeyNMMIPEPYPIZHGN-UHFFFAOYSA-N
XLogP1.52
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
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
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
2-[6-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10357617
4-chloro-N'-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136602383
4-chloro-N'-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620502
4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620525
4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620526
4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620531

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282092) is 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC1(N2Cc3cc(/N=C(\N)c4c(N)cc[nH]c4=O)ccc3C2=O)CCOCC1.
What is the InChIKey of 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is NMMIPEPYPIZHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(5-8-28-9-6-20)25-11-12-10-13(2-3-14(12)19(25)27)24-17(22)16-15(21)4-7-23-18(16)26/h2-4,7,10H,5-6,8-9,11H2,1H3,(H2,22,24)(H3,21,23,26).
What are the key properties of 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 381.44 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[2-(4-methyloxan-4-yl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).