(2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one

C33H39N3O4 — CID 98300359

About (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one

(2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one (PubChem CID 98300359) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
• PubChem CID: 98300359
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
• SMILES: COCCN1CCN(C(=O)[C@@H](C)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)c2ccccc2)CC3)CC1
• InChI: InChI=1S/C33H39N3O4/c1-24-8-7-11-28(22-24)31-30-23-29(40-25(2)32(37)35-18-16-34(17-19-35)20-21-39-3)13-12-26(30)14-15-36(31)33(38)27-9-5-4-6-10-27/h4-13,22-23,25,31H,14-21H2,1-3H3/t25-,31+/m1/s1
• InChIKey: DYLZUQDGUCXEQI-NJHZRGNWSA-N
• XLogP: 4.34
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one (CID 98300359) is (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one is COCCN1CCN(C(=O)[C@@H](C)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)c2ccccc2)CC3)CC1.

What is the InChIKey of (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?

The InChIKey is DYLZUQDGUCXEQI-NJHZRGNWSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-24-8-7-11-28(22-24)31-30-23-29(40-25(2)32(37)35-18-16-34(17-19-35)20-21-39-3)13-12-26(30)14-15-36(31)33(38)27-9-5-4-6-10-27/h4-13,22-23,25,31H,14-21H2,1-3H3/t25-,31+/m1/s1.

What are the key properties of (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?

(2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one has a molecular weight of 541.69 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 98300359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).