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

C21H22N2O6 — CID 4170858

IUPACethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIInChI=1S/C21H22N2O6/c1-3-27-21(26)14(2)29-18-8-4-7-17-16(18)9-10-23(20(17)25)13-19(24)22-12-15-6-5-11-28-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyPNPSWKNCPDJKQN-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.24
Rot. Bonds8

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

ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (PubChem CID 4170858) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
PubChem CID4170858
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIInChI=1S/C21H22N2O6/c1-3-27-21(26)14(2)29-18-8-4-7-17-16(18)9-10-23(20(17)25)13-19(24)22-12-15-6-5-11-28-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyPNPSWKNCPDJKQN-UHFFFAOYSA-N
XLogP2.24
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate (CID 4170858) is ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12.
What is the InChIKey of ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
The InChIKey is PNPSWKNCPDJKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-27-21(26)14(2)29-18-8-4-7-17-16(18)9-10-23(20(17)25)13-19(24)22-12-15-6-5-11-28-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate?
ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate has a molecular weight of 398.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 4170858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).