ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate

C21H24N4O3 — CID 5308211

IUPACethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cccnc2)CC1
InChIInChI=1S/C21H24N4O3/c1-2-28-21(27)24-12-9-16(10-13-24)25-19(23-15-6-5-11-22-14-15)17-7-3-4-8-18(17)20(25)26/h3-8,11,14,16,19,23H,2,9-10,12-13H2,1H3
InChIKeyIWFYNEKIIFBBSX-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.27
Rot. Bonds4

About ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5308211) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5308211
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cccnc2)CC1
InChIInChI=1S/C21H24N4O3/c1-2-28-21(27)24-12-9-16(10-13-24)25-19(23-15-6-5-11-22-14-15)17-7-3-4-8-18(17)20(25)26/h3-8,11,14,16,19,23H,2,9-10,12-13H2,1H3
InChIKeyIWFYNEKIIFBBSX-UHFFFAOYSA-N
XLogP3.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one
CID 5307944
N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
CID 134814219
N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
CID 145704651
3-(2-Methyl-1-oxo-1,2-dihydroisoquinolin-4-YL)-1-[(pyridin-2-YL)methyl]urea
CID 20910140
3-[2-(2-Methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]-1-(pyridin-3-YL)urea
CID 20924480
N-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 155548427
6-cyclohexyl-7-[(4-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3238287
2-(2-methoxyethyl)-3-oxo-N-pyridin-3-ylisoindoline-4-carboxamide
CID 3239251
2-(5-Methylpyridin-2-YL)-3-[(pyridin-3-YL)amino]-2,3-dihydro-1H-isoindol-1-one
CID 5308756
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(pyridin-3-yl)acetamide
CID 1147586
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[isoindoline-1,4''-piperidine]-1''-carboxamide
CID 9822252
1-(5-methylpyrazin-2-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46908049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5308211) is ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2cccnc2)CC1.
What is the InChIKey of ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is IWFYNEKIIFBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-28-21(27)24-12-9-16(10-13-24)25-19(23-15-6-5-11-22-14-15)17-7-3-4-8-18(17)20(25)26/h3-8,11,14,16,19,23H,2,9-10,12-13H2,1H3.
What are the key properties of ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-1-(pyridin-3-ylamino)-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5308211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).