2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

C25H33NO7 — CID 10917510

IUPAC2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCCOC(CN1C(=O)c2cc(OC)c(OC)cc2CC1c1ccc(OC)c(OC)c1)OCC
InChIInChI=1S/C25H33NO7/c1-7-32-24(33-8-2)15-26-19(16-9-10-20(28-3)21(12-16)29-4)11-17-13-22(30-5)23(31-6)14-18(17)25(26)27/h9-10,12-14,19,24H,7-8,11,15H2,1-6H3
InChIKeyUZXSUSWYDTXYPG-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.86
Rot. Bonds11

About 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 10917510) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID10917510
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCCOC(CN1C(=O)c2cc(OC)c(OC)cc2CC1c1ccc(OC)c(OC)c1)OCC
InChIInChI=1S/C25H33NO7/c1-7-32-24(33-8-2)15-26-19(16-9-10-20(28-3)21(12-16)29-4)11-17-13-22(30-5)23(31-6)14-18(17)25(26)27/h9-10,12-14,19,24H,7-8,11,15H2,1-6H3
InChIKeyUZXSUSWYDTXYPG-UHFFFAOYSA-N
XLogP3.86
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (CID 10917510) is 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is CCOC(CN1C(=O)c2cc(OC)c(OC)cc2CC1c1ccc(OC)c(OC)c1)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is UZXSUSWYDTXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-7-32-24(33-8-2)15-26-19(16-9-10-20(28-3)21(12-16)29-4)11-17-13-22(30-5)23(31-6)14-18(17)25(26)27/h9-10,12-14,19,24H,7-8,11,15H2,1-6H3.
What are the key properties of 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 459.54 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10917510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).