N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide

C29H34N2O3 — CID 24718026

About N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide (PubChem CID 24718026) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
• PubChem CID: 24718026
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
• SMILES: COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1C)N(Cc1ccc(C)cc1)CC2
• InChI: InChI=1S/C29H34N2O3/c1-19-10-12-22(13-11-19)18-31-15-14-23-16-26(33-4)27(34-5)17-25(23)28(31)21(3)30-29(32)24-9-7-6-8-20(24)2/h6-13,16-17,21,28H,14-15,18H2,1-5H3,(H,30,32)
• InChIKey: ILTWYZJZWNCNBQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?

The IUPAC name of N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide (CID 24718026) is N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide.

What is the SMILES notation for N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?

The canonical SMILES for N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide is COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1C)N(Cc1ccc(C)cc1)CC2.

What is the InChIKey of N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?

The InChIKey is ILTWYZJZWNCNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-10-12-22(13-11-19)18-31-15-14-23-16-26(33-4)27(34-5)17-25(23)28(31)21(3)30-29(32)24-9-7-6-8-20(24)2/h6-13,16-17,21,28H,14-15,18H2,1-5H3,(H,30,32).

What are the key properties of N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide?

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide has a molecular weight of 458.60 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 24718026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).