ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate

C25H26N2O7 — CID 23640024

IUPACethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C25H26N2O7/c1-4-31-24(30)25(2,3)34-19-7-5-6-18-17(19)10-11-27(23(18)29)15-22(28)26-16-8-9-20-21(14-16)33-13-12-32-20/h5-11,14H,4,12-13,15H2,1-3H3,(H,26,28)
InChIKeyRZOWMIBYDGMCIP-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.13
Rot. Bonds7

About ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate

ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate (PubChem CID 23640024) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate
PubChem CID23640024
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Nameethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C25H26N2O7/c1-4-31-24(30)25(2,3)34-19-7-5-6-18-17(19)10-11-27(23(18)29)15-22(28)26-16-8-9-20-21(14-16)33-13-12-32-20/h5-11,14H,4,12-13,15H2,1-3H3,(H,26,28)
InChIKeyRZOWMIBYDGMCIP-UHFFFAOYSA-N
XLogP3.13
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate (CID 23640024) is ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate?
The InChIKey is RZOWMIBYDGMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-4-31-24(30)25(2,3)34-19-7-5-6-18-17(19)10-11-27(23(18)29)15-22(28)26-16-8-9-20-21(14-16)33-13-12-32-20/h5-11,14H,4,12-13,15H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate?
ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate has a molecular weight of 466.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 23640024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).