2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide

C35H42N2O5 — CID 142656794

About 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide

2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide (PubChem CID 142656794) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide
• PubChem CID: 142656794
• Molecular Formula: C35H42N2O5
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.31
• IUPAC Name: 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide
• SMILES: COc1ccc(CC2c3cc(OCCC4CC4)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC
• InChI: InChI=1S/C35H42N2O5/c1-39-31-13-10-24(19-32(31)40-2)18-30-28-21-34(42-17-15-23-8-9-23)33(41-3)20-26(28)14-16-37(30)22-35(38)36-29-12-11-25-6-4-5-7-27(25)29/h4-7,10,13,19-21,23,29-30H,8-9,11-12,14-18,22H2,1-3H3,(H,36,38)
• InChIKey: UHOHUDAKXCCXRE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide?

The IUPAC name of 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide (CID 142656794) is 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide.

What is the SMILES notation for 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide?

The canonical SMILES for 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide is COc1ccc(CC2c3cc(OCCC4CC4)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC.

What is the InChIKey of 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide?

The InChIKey is UHOHUDAKXCCXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-39-31-13-10-24(19-32(31)40-2)18-30-28-21-34(42-17-15-23-8-9-23)33(41-3)20-26(28)14-16-37(30)22-35(38)36-29-12-11-25-6-4-5-7-27(25)29/h4-7,10,13,19-21,23,29-30H,8-9,11-12,14-18,22H2,1-3H3,(H,36,38).

What are the key properties of 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide?

2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide has a molecular weight of 570.73 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-cyclopropylethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide is sourced from PubChem (CID 142656794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).