2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one

C23H28N2O5 — CID 18575719

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one
SMILESCC1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)CC(C)O1
InChIInChI=1S/C23H28N2O5/c1-16-10-25(11-17(2)30-16)23(27)15-29-22-14-28-20(9-21(22)26)13-24-8-7-18-5-3-4-6-19(18)12-24/h3-6,9,14,16-17H,7-8,10-13,15H2,1-2H3
InChIKeyFHZSOJFLZXAKJX-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.21
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one (PubChem CID 18575719) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one
PubChem CID18575719
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one
SMILESCC1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)CC(C)O1
InChIInChI=1S/C23H28N2O5/c1-16-10-25(11-17(2)30-16)23(27)15-29-22-14-28-20(9-21(22)26)13-24-8-7-18-5-3-4-6-19(18)12-24/h3-6,9,14,16-17H,7-8,10-13,15H2,1-2H3
InChIKeyFHZSOJFLZXAKJX-UHFFFAOYSA-N
XLogP2.21
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one (CID 18575719) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one is CC1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)CC(C)O1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one?
The InChIKey is FHZSOJFLZXAKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16-10-25(11-17(2)30-16)23(27)15-29-22-14-28-20(9-21(22)26)13-24-8-7-18-5-3-4-6-19(18)12-24/h3-6,9,14,16-17H,7-8,10-13,15H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one has a molecular weight of 412.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 18575719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).