methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate

C15H16N2O4 — CID 106537736

IUPACmethyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
SMILESCOC(=O)CCNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H16N2O4/c1-19-14(18)3-5-17-15-11-9-13-12(20-6-7-21-13)8-10(11)2-4-16-15/h2,4,8-9H,3,5-7H2,1H3,(H,16,17)
InChIKeyPUTUKPXDUULGTQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate

methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate (PubChem CID 106537736) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
PubChem CID106537736
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
SMILESCOC(=O)CCNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H16N2O4/c1-19-14(18)3-5-17-15-11-9-13-12(20-6-7-21-13)8-10(11)2-4-16-15/h2,4,8-9H,3,5-7H2,1H3,(H,16,17)
InChIKeyPUTUKPXDUULGTQ-UHFFFAOYSA-N
XLogP1.98
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate?
The IUPAC name of methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate (CID 106537736) is methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate is COC(=O)CCNc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate?
The InChIKey is PUTUKPXDUULGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-19-14(18)3-5-17-15-11-9-13-12(20-6-7-21-13)8-10(11)2-4-16-15/h2,4,8-9H,3,5-7H2,1H3,(H,16,17).
What are the key properties of methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate?
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate has a molecular weight of 288.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate is sourced from PubChem (CID 106537736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).