N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C32H38N2O4 — CID 42859945

About N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 42859945) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• PubChem CID: 42859945
• Molecular Formula: C32H38N2O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.28
• IUPAC Name: N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• SMILES: CCC(Oc1ccc2c(c1)C(c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C32H38N2O4/c1-6-29(32(36)33-25-12-15-26(37-5)16-13-25)38-27-14-11-23-17-18-34(30(35)19-21(2)3)31(28(23)20-27)24-9-7-22(4)8-10-24/h7-16,20-21,29,31H,6,17-19H2,1-5H3,(H,33,36)
• InChIKey: QPKLOICTIWJSNE-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 42859945) is N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CCC(Oc1ccc2c(c1)C(c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)Nc1ccc(OC)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The InChIKey is QPKLOICTIWJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-6-29(32(36)33-25-12-15-26(37-5)16-13-25)38-27-14-11-23-17-18-34(30(35)19-21(2)3)31(28(23)20-27)24-9-7-22(4)8-10-24/h7-16,20-21,29,31H,6,17-19H2,1-5H3,(H,33,36).

What are the key properties of N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 514.67 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 42859945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).