6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C33H37N5O4 — CID 90811569

About 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 90811569) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90811569
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCOCc1ccc(N(C)c2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C33H37N5O4/c1-6-42-21-22-10-13-31(34-18-22)37(5)30-17-24(19-36(4)33(30)41)26-8-7-9-29(28(26)20-39)38-15-14-23-16-25(35(2)3)11-12-27(23)32(38)40/h7-13,16-19,39H,6,14-15,20-21H2,1-5H3
• InChIKey: UXGPAEPNAIMNCF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 90811569) is 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is CCOCc1ccc(N(C)c2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is UXGPAEPNAIMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-6-42-21-22-10-13-31(34-18-22)37(5)30-17-24(19-36(4)33(30)41)26-8-7-9-29(28(26)20-39)38-15-14-23-16-25(35(2)3)11-12-27(23)32(38)40/h7-13,16-19,39H,6,14-15,20-21H2,1-5H3.

What are the key properties of 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one?

6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 567.69 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]-methylamino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90811569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).