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

C34H37N3O5 — CID 73292715

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

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 73292715) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 73292715
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: COc1ccc(CC2c3cc(OCc4ccccn4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C34H37N3O5/c1-39-30-13-12-25(18-31(30)40-2)17-29-28-20-33(42-23-27-11-7-8-15-35-27)32(41-3)19-26(28)14-16-37(29)22-34(38)36-21-24-9-5-4-6-10-24/h4-13,15,18-20,29H,14,16-17,21-23H2,1-3H3,(H,36,38)
• InChIKey: PNJALJCVWVMTHB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 73292715) is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

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

The canonical SMILES for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OCc4ccccn4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.

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

The InChIKey is PNJALJCVWVMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-39-30-13-12-25(18-31(30)40-2)17-29-28-20-33(42-23-27-11-7-8-15-35-27)32(41-3)19-26(28)14-16-37(29)22-34(38)36-21-24-9-5-4-6-10-24/h4-13,15,18-20,29H,14,16-17,21-23H2,1-3H3,(H,36,38).

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

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 567.69 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 73292715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).