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

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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).