N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide

C69H81N9O9 — CID 87577763

About N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide

N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide (PubChem CID 87577763) has the molecular formula C69H81N9O9 and a molecular weight of 1180.46 g/mol. Its IUPAC name is N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide
• PubChem CID: 87577763
• Molecular Formula: C69H81N9O9
• Molecular Weight: 1180.46 g/mol
• Exact Mass: 1179.62
• IUPAC Name: N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide
• SMILES: CCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
• InChI: InChI=1S/C24H29N3O3.C23H27N3O3.C22H25N3O3/c1-2-25-23(28)18-5-7-20(8-6-18)30-21-9-10-22-19(17-21)11-14-27(24(22)29)16-15-26-12-3-4-13-26;1-24-22(27)17-4-6-19(7-5-17)29-20-8-9-21-18(16-20)10-13-26(23(21)28)15-14-25-11-2-3-12-25;23-21(26)16-3-5-18(6-4-16)28-19-7-8-20-17(15-19)9-12-25(22(20)27)14-13-24-10-1-2-11-24/h5-10,17H,2-4,11-16H2,1H3,(H,25,28);4-9,16H,2-3,10-15H2,1H3,(H,24,27);3-8,15H,1-2,9-14H2,(H2,23,26)
• InChIKey: PETAWZFPOBFUOH-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 199.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.46
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide?

The IUPAC name of N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide (CID 87577763) is N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide.

What is the SMILES notation for N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide?

The canonical SMILES for N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide is CCNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.

What is the InChIKey of N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide?

The InChIKey is PETAWZFPOBFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C23H27N3O3.C22H25N3O3/c1-2-25-23(28)18-5-7-20(8-6-18)30-21-9-10-22-19(17-21)11-14-27(24(22)29)16-15-26-12-3-4-13-26;1-24-22(27)17-4-6-19(7-5-17)29-20-8-9-21-18(16-20)10-13-26(23(21)28)15-14-25-11-2-3-12-25;23-21(26)16-3-5-18(6-4-16)28-19-7-8-20-17(15-19)9-12-25(22(20)27)14-13-24-10-1-2-11-24/h5-10,17H,2-4,11-16H2,1H3,(H,25,28);4-9,16H,2-3,10-15H2,1H3,(H,24,27);3-8,15H,1-2,9-14H2,(H2,23,26).

What are the key properties of N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide?

N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide has a molecular weight of 1180.46 g/mol, XLogP of 8.93, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;N-methyl-4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]benzamide is sourced from PubChem (CID 87577763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).