2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one

C22H27N3O4 — CID 71706246

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one
SMILESCOc1cn(CC(=O)N2CCOCC2)c(CN2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C22H27N3O4/c1-28-21-15-25(16-22(27)24-8-10-29-11-9-24)19(12-20(21)26)14-23-7-6-17-4-2-3-5-18(17)13-23/h2-5,12,15H,6-11,13-14,16H2,1H3
InChIKeyRPIPPFSXSROIHD-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.27
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one (PubChem CID 71706246) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one
PubChem CID71706246
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one
SMILESCOc1cn(CC(=O)N2CCOCC2)c(CN2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C22H27N3O4/c1-28-21-15-25(16-22(27)24-8-10-29-11-9-24)19(12-20(21)26)14-23-7-6-17-4-2-3-5-18(17)13-23/h2-5,12,15H,6-11,13-14,16H2,1H3
InChIKeyRPIPPFSXSROIHD-UHFFFAOYSA-N
XLogP1.27
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.27
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-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one (CID 71706246) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one is COc1cn(CC(=O)N2CCOCC2)c(CN2CCc3ccccc3C2)cc1=O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one?
The InChIKey is RPIPPFSXSROIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-21-15-25(16-22(27)24-8-10-29-11-9-24)19(12-20(21)26)14-23-7-6-17-4-2-3-5-18(17)13-23/h2-5,12,15H,6-11,13-14,16H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one has a molecular weight of 397.48 g/mol, XLogP of 1.27, 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-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-4-one is sourced from PubChem (CID 71706246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).