methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate

C22H20N2O3 — CID 170060641

IUPACmethyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate
SMILESCCC(C(=O)OC)N1Cc2ccc(-c3ccc4ncccc4c3)cc2C1=O
InChIInChI=1S/C22H20N2O3/c1-3-20(22(26)27-2)24-13-17-7-6-15(12-18(17)21(24)25)14-8-9-19-16(11-14)5-4-10-23-19/h4-12,20H,3,13H2,1-2H3
InChIKeyPNDFEZUKXSUHIS-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.81
Rot. Bonds4

About methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate

methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate (PubChem CID 170060641) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate
PubChem CID170060641
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namemethyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate
SMILESCCC(C(=O)OC)N1Cc2ccc(-c3ccc4ncccc4c3)cc2C1=O
InChIInChI=1S/C22H20N2O3/c1-3-20(22(26)27-2)24-13-17-7-6-15(12-18(17)21(24)25)14-8-9-19-16(11-14)5-4-10-23-19/h4-12,20H,3,13H2,1-2H3
InChIKeyPNDFEZUKXSUHIS-UHFFFAOYSA-N
XLogP3.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate?
The IUPAC name of methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate (CID 170060641) is methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate.
What is the SMILES notation for methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate?
The canonical SMILES for methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate is CCC(C(=O)OC)N1Cc2ccc(-c3ccc4ncccc4c3)cc2C1=O.
What is the InChIKey of methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate?
The InChIKey is PNDFEZUKXSUHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-20(22(26)27-2)24-13-17-7-6-15(12-18(17)21(24)25)14-8-9-19-16(11-14)5-4-10-23-19/h4-12,20H,3,13H2,1-2H3.
What are the key properties of methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate?
methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate has a molecular weight of 360.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate is sourced from PubChem (CID 170060641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).