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

C28H32N2O3 — CID 24718023

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

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide (PubChem CID 24718023) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
• PubChem CID: 24718023
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
• SMILES: COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1)N(Cc1ccc(C)cc1)CC2
• InChI: InChI=1S/C28H32N2O3/c1-19-10-12-21(13-11-19)18-30-15-14-23-16-25(32-3)26(33-4)17-24(23)27(30)20(2)29-28(31)22-8-6-5-7-9-22/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H,29,31)
• InChIKey: QAEKULLGPXRQHZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.93
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]benzamide?

The IUPAC name of N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide (CID 24718023) is N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide.

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

The canonical SMILES for N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide is COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1)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]benzamide?

The InChIKey is QAEKULLGPXRQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19-10-12-21(13-11-19)18-30-15-14-23-16-25(32-3)26(33-4)17-24(23)27(30)20(2)29-28(31)22-8-6-5-7-9-22/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H,29,31).

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

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 4.93, 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]benzamide is sourced from PubChem (CID 24718023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).