1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C32H41N3O4 — CID 167618541

About 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 167618541) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• PubChem CID: 167618541
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c(N)c3)cc2C1c1ccc(N(C)C)cc1C
• InChI: InChI=1S/C32H41N3O4/c1-7-8-31(36)35-15-13-23-19-29(38-6)30(39-16-14-22-9-12-28(37-5)27(33)18-22)20-26(23)32(35)25-11-10-24(34(3)4)17-21(25)2/h9-12,17-20,32H,7-8,13-16,33H2,1-6H3
• InChIKey: FWZVNZCAFXIERZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 77.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The IUPAC name of 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 167618541) is 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

What is the SMILES notation for 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The canonical SMILES for 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CCCC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c(N)c3)cc2C1c1ccc(N(C)C)cc1C.

What is the InChIKey of 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The InChIKey is FWZVNZCAFXIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-7-8-31(36)35-15-13-23-19-29(38-6)30(39-16-14-22-9-12-28(37-5)27(33)18-22)20-26(23)32(35)25-11-10-24(34(3)4)17-21(25)2/h9-12,17-20,32H,7-8,13-16,33H2,1-6H3.

What are the key properties of 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 531.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 167618541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).