methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

C32H31F2N3O2 — CID 140941377

About methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 140941377) has the molecular formula C32H31F2N3O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
• PubChem CID: 140941377
• Molecular Formula: C32H31F2N3O2
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
• SMILES: CCc1ccccc1N1C(C)Cc2cc(-c3cnn(C)c3)ccc2C1c1c(F)cc(/C=C/C(=O)OC)cc1F
• InChI: InChI=1S/C32H31F2N3O2/c1-5-22-8-6-7-9-29(22)37-20(2)14-24-17-23(25-18-35-36(3)19-25)11-12-26(24)32(37)31-27(33)15-21(16-28(31)34)10-13-30(38)39-4/h6-13,15-20,32H,5,14H2,1-4H3/b13-10+
• InChIKey: HVHSDLLUDPYXKR-JLHYYAGUSA-N
• XLogP: 6.65
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (CID 140941377) is methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is CCc1ccccc1N1C(C)Cc2cc(-c3cnn(C)c3)ccc2C1c1c(F)cc(/C=C/C(=O)OC)cc1F.

What is the InChIKey of methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The InChIKey is HVHSDLLUDPYXKR-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H31F2N3O2/c1-5-22-8-6-7-9-29(22)37-20(2)14-24-17-23(25-18-35-36(3)19-25)11-12-26(24)32(37)31-27(33)15-21(16-28(31)34)10-13-30(38)39-4/h6-13,15-20,32H,5,14H2,1-4H3/b13-10+.

What are the key properties of methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 527.62 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[2-(2-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 140941377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).