ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

C22H24N4O4 — CID 59702260

IUPACethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCCOC(=O)CCN1CCc2cc(Oc3cccc4c3nc(N)n4C)ccc2C1=O
InChIInChI=1S/C22H24N4O4/c1-3-29-19(27)10-12-26-11-9-14-13-15(7-8-16(14)21(26)28)30-18-6-4-5-17-20(18)24-22(23)25(17)2/h4-8,13H,3,9-12H2,1-2H3,(H2,23,24)
InChIKeyJRXJYQNDHSFAMX-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (PubChem CID 59702260) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
PubChem CID59702260
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCCOC(=O)CCN1CCc2cc(Oc3cccc4c3nc(N)n4C)ccc2C1=O
InChIInChI=1S/C22H24N4O4/c1-3-29-19(27)10-12-26-11-9-14-13-15(7-8-16(14)21(26)28)30-18-6-4-5-17-20(18)24-22(23)25(17)2/h4-8,13H,3,9-12H2,1-2H3,(H2,23,24)
InChIKeyJRXJYQNDHSFAMX-UHFFFAOYSA-N
XLogP2.90
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (CID 59702260) is ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is CCOC(=O)CCN1CCc2cc(Oc3cccc4c3nc(N)n4C)ccc2C1=O.
What is the InChIKey of ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The InChIKey is JRXJYQNDHSFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-29-19(27)10-12-26-11-9-14-13-15(7-8-16(14)21(26)28)30-18-6-4-5-17-20(18)24-22(23)25(17)2/h4-8,13H,3,9-12H2,1-2H3,(H2,23,24).
What are the key properties of ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate has a molecular weight of 408.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is sourced from PubChem (CID 59702260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).