4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate

C32H31N3O7 — CID 174665299

IUPAC4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate
SMILESCOC(=O)CCC(C(N)=O)c1ccc2ccccc2n1.COc1ccc(COc2cccc3c2C=NC3=O)cc1OC
InChIInChI=1S/C17H15NO4.C15H16N2O3/c1-20-15-7-6-11(8-16(15)21-2)10-22-14-5-3-4-12-13(14)9-18-17(12)19;1-20-14(18)9-7-11(15(16)19)13-8-6-10-4-2-3-5-12(10)17-13/h3-9H,10H2,1-2H3;2-6,8,11H,7,9H2,1H3,(H2,16,19)
InChIKeyNXJBRZQXTLEKLA-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.61
Rot. Bonds10

About 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate

4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate (PubChem CID 174665299) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate
PubChem CID174665299
Molecular FormulaC32H31N3O7
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Name4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate
SMILESCOC(=O)CCC(C(N)=O)c1ccc2ccccc2n1.COc1ccc(COc2cccc3c2C=NC3=O)cc1OC
InChIInChI=1S/C17H15NO4.C15H16N2O3/c1-20-15-7-6-11(8-16(15)21-2)10-22-14-5-3-4-12-13(14)9-18-17(12)19;1-20-14(18)9-7-11(15(16)19)13-8-6-10-4-2-3-5-12(10)17-13/h3-9H,10H2,1-2H3;2-6,8,11H,7,9H2,1H3,(H2,16,19)
InChIKeyNXJBRZQXTLEKLA-UHFFFAOYSA-N
XLogP4.61
TPSA139.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate (CID 174665299) is 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate is COC(=O)CCC(C(N)=O)c1ccc2ccccc2n1.COc1ccc(COc2cccc3c2C=NC3=O)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate?
The InChIKey is NXJBRZQXTLEKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4.C15H16N2O3/c1-20-15-7-6-11(8-16(15)21-2)10-22-14-5-3-4-12-13(14)9-18-17(12)19;1-20-14(18)9-7-11(15(16)19)13-8-6-10-4-2-3-5-12(10)17-13/h3-9H,10H2,1-2H3;2-6,8,11H,7,9H2,1H3,(H2,16,19).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate?
4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate has a molecular weight of 569.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methoxy]isoindol-1-one;methyl 5-amino-5-oxo-4-quinolin-2-ylpentanoate is sourced from PubChem (CID 174665299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).