4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one

C20H30N2O3 — CID 22767324

IUPAC4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
SMILESCCC1(CCN2CCCCC2)CNC(=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C20H30N2O3/c1-4-20(8-11-22-9-6-5-7-10-22)14-21-19(23)15-12-17(24-2)18(25-3)13-16(15)20/h12-13H,4-11,14H2,1-3H3,(H,21,23)
InChIKeyGYGVBUGCDYAIBG-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.97
Rot. Bonds6

About 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one

4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one (PubChem CID 22767324) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
PubChem CID22767324
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
SMILESCCC1(CCN2CCCCC2)CNC(=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C20H30N2O3/c1-4-20(8-11-22-9-6-5-7-10-22)14-21-19(23)15-12-17(24-2)18(25-3)13-16(15)20/h12-13H,4-11,14H2,1-3H3,(H,21,23)
InChIKeyGYGVBUGCDYAIBG-UHFFFAOYSA-N
XLogP2.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one (CID 22767324) is 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one is CCC1(CCN2CCCCC2)CNC(=O)c2cc(OC)c(OC)cc21.
What is the InChIKey of 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The InChIKey is GYGVBUGCDYAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-20(8-11-22-9-6-5-7-10-22)14-21-19(23)15-12-17(24-2)18(25-3)13-16(15)20/h12-13H,4-11,14H2,1-3H3,(H,21,23).
What are the key properties of 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6,7-dimethoxy-4-(2-piperidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 22767324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).