methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C32H30F3NO4 — CID 161048467

About methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 161048467) has the molecular formula C32H30F3NO4 and a molecular weight of 549.59 g/mol. Its IUPAC name is methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
• PubChem CID: 161048467
• Molecular Formula: C32H30F3NO4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.21
• IUPAC Name: methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(CCC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)CC(F)(F)F)C3)c1
• InChI: InChI=1S/C32H30F3NO4/c1-40-31(39)23-9-5-8-22(16-23)24-12-10-21(11-13-29(37)27-17-26(27)20-6-3-2-4-7-20)28-19-36(15-14-25(24)28)30(38)18-32(33,34)35/h2-10,12,16,26-27H,11,13-15,17-19H2,1H3
• InChIKey: UBUUQONBEVZQSW-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The IUPAC name of methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 161048467) is methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

What is the SMILES notation for methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The canonical SMILES for methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CCC(=O)C3CC3c3ccccc3)c3c2CCN(C(=O)CC(F)(F)F)C3)c1.

What is the InChIKey of methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The InChIKey is UBUUQONBEVZQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO4/c1-40-31(39)23-9-5-8-22(16-23)24-12-10-21(11-13-29(37)27-17-26(27)20-6-3-2-4-7-20)28-19-36(15-14-25(24)28)30(38)18-32(33,34)35/h2-10,12,16,26-27H,11,13-15,17-19H2,1H3.

What are the key properties of methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 549.59 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-[3-oxo-3-(2-phenylcyclopropyl)propyl]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 161048467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).