ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

C23H24N2O5 — CID 5079010

IUPACethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C23H24N2O5/c1-3-29-23(28)16(2)30-20-11-7-10-19-18(20)12-13-25(22(19)27)15-21(26)24-14-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3,(H,24,26)
InChIKeyAKGMEKVYMYOZBT-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.65
Rot. Bonds8

About ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate

ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 5079010) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID5079010
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C23H24N2O5/c1-3-29-23(28)16(2)30-20-11-7-10-19-18(20)12-13-25(22(19)27)15-21(26)24-14-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3,(H,24,26)
InChIKeyAKGMEKVYMYOZBT-UHFFFAOYSA-N
XLogP2.65
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 5079010) is ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is AKGMEKVYMYOZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-29-23(28)16(2)30-20-11-7-10-19-18(20)12-13-25(22(19)27)15-21(26)24-14-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 408.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(benzylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 5079010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).