2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one

C21H24N2O5 — CID 7292895

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one
SMILESO=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCOCC1
InChIInChI=1S/C21H24N2O5/c24-19-11-18(13-22-6-5-16-3-1-2-4-17(16)12-22)27-14-20(19)28-15-21(25)23-7-9-26-10-8-23/h1-4,11,14H,5-10,12-13,15H2
InChIKeyBAPUQNPGZFGTPF-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.44
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one (PubChem CID 7292895) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one
PubChem CID7292895
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one
SMILESO=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCOCC1
InChIInChI=1S/C21H24N2O5/c24-19-11-18(13-22-6-5-16-3-1-2-4-17(16)12-22)27-14-20(19)28-15-21(25)23-7-9-26-10-8-23/h1-4,11,14H,5-10,12-13,15H2
InChIKeyBAPUQNPGZFGTPF-UHFFFAOYSA-N
XLogP1.44
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.44
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-morpholin-4-yl-2-oxoethoxy)pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one (CID 7292895) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one is O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCOCC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one?
The InChIKey is BAPUQNPGZFGTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-19-11-18(13-22-6-5-16-3-1-2-4-17(16)12-22)27-14-20(19)28-15-21(25)23-7-9-26-10-8-23/h1-4,11,14H,5-10,12-13,15H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-morpholin-4-yl-2-oxoethoxy)pyran-4-one has a molecular weight of 384.43 g/mol, XLogP of 1.44, 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-morpholin-4-yl-2-oxoethoxy)pyran-4-one is sourced from PubChem (CID 7292895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).