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

C32H38N2O5 — CID 22742841

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

N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 22742841) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 22742841
• Molecular Formula: C32H38N2O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: CCOc1cc2c(cc1OC)CCN(CC(=O)NC1CCc3ccccc31)C2Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H38N2O5/c1-5-39-31-19-25-23(18-30(31)38-4)14-15-34(27(25)16-21-10-13-28(36-2)29(17-21)37-3)20-32(35)33-26-12-11-22-8-6-7-9-24(22)26/h6-10,13,17-19,26-27H,5,11-12,14-16,20H2,1-4H3,(H,33,35)
• InChIKey: IXZPQPKVTJHJCU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 22742841) is N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCOc1cc2c(cc1OC)CCN(CC(=O)NC1CCc3ccccc31)C2Cc1ccc(OC)c(OC)c1.

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

The InChIKey is IXZPQPKVTJHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-5-39-31-19-25-23(18-30(31)38-4)14-15-34(27(25)16-21-10-13-28(36-2)29(17-21)37-3)20-32(35)33-26-12-11-22-8-6-7-9-24(22)26/h6-10,13,17-19,26-27H,5,11-12,14-16,20H2,1-4H3,(H,33,35).

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

N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 530.67 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 22742841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).