ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate

C20H22N2O3 — CID 174500900

IUPACethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate
SMILESCCOC(=O)C(C)C1c2cc(C)c(C)cc2C(=O)N1c1cccnc1
InChIInChI=1S/C20H22N2O3/c1-5-25-20(24)14(4)18-16-9-12(2)13(3)10-17(16)19(23)22(18)15-7-6-8-21-11-15/h6-11,14,18H,5H2,1-4H3
InChIKeyBYFQLNOXDHMKSD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate

ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate (PubChem CID 174500900) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate
PubChem CID174500900
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate
SMILESCCOC(=O)C(C)C1c2cc(C)c(C)cc2C(=O)N1c1cccnc1
InChIInChI=1S/C20H22N2O3/c1-5-25-20(24)14(4)18-16-9-12(2)13(3)10-17(16)19(23)22(18)15-7-6-8-21-11-15/h6-11,14,18H,5H2,1-4H3
InChIKeyBYFQLNOXDHMKSD-UHFFFAOYSA-N
XLogP3.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate?
The IUPAC name of ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate (CID 174500900) is ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate is CCOC(=O)C(C)C1c2cc(C)c(C)cc2C(=O)N1c1cccnc1.
What is the InChIKey of ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate?
The InChIKey is BYFQLNOXDHMKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-5-25-20(24)14(4)18-16-9-12(2)13(3)10-17(16)19(23)22(18)15-7-6-8-21-11-15/h6-11,14,18H,5H2,1-4H3.
What are the key properties of ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate?
ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate has a molecular weight of 338.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dimethyl-3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)propanoate is sourced from PubChem (CID 174500900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).