1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one

C30H30N2O3 — CID 55910216

About 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 55910216) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one
• PubChem CID: 55910216
• Molecular Formula: C30H30N2O3
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.23
• IUPAC Name: 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCc1ccc(-c3ccccc3)[nH]1)CC2
• InChI: InChI=1S/C30H30N2O3/c1-34-27-19-23-17-18-32(30(22-11-7-4-8-12-22)25(23)20-28(27)35-2)29(33)16-14-24-13-15-26(31-24)21-9-5-3-6-10-21/h3-13,15,19-20,30-31H,14,16-18H2,1-2H3
• InChIKey: CVADOFXJOBLYIX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one?

The IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one (CID 55910216) is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one.

What is the SMILES notation for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one?

The canonical SMILES for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCc1ccc(-c3ccccc3)[nH]1)CC2.

What is the InChIKey of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one?

The InChIKey is CVADOFXJOBLYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-34-27-19-23-17-18-32(30(22-11-7-4-8-12-22)25(23)20-28(27)35-2)29(33)16-14-24-13-15-26(31-24)21-9-5-3-6-10-21/h3-13,15,19-20,30-31H,14,16-18H2,1-2H3.

What are the key properties of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one?

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 466.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 55910216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).