1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H32F2N2O6 — CID 121316316

About 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 121316316) has the molecular formula C26H32F2N2O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 121316316
• Molecular Formula: C26H32F2N2O6
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CCOc1ccc2c(c1)CCN(C(=O)O)C2C(=O)Nc1cc(F)c(C(C)(C)COCCOC)c(F)c1
• InChI: InChI=1S/C26H32F2N2O6/c1-5-36-18-6-7-19-16(12-18)8-9-30(25(32)33)23(19)24(31)29-17-13-20(27)22(21(28)14-17)26(2,3)15-35-11-10-34-4/h6-7,12-14,23H,5,8-11,15H2,1-4H3,(H,29,31)(H,32,33)
• InChIKey: PKFONBYDIZEHRP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 121316316) is 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCOc1ccc2c(c1)CCN(C(=O)O)C2C(=O)Nc1cc(F)c(C(C)(C)COCCOC)c(F)c1.

What is the InChIKey of 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is PKFONBYDIZEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O6/c1-5-36-18-6-7-19-16(12-18)8-9-30(25(32)33)23(19)24(31)29-17-13-20(27)22(21(28)14-17)26(2,3)15-35-11-10-34-4/h6-7,12-14,23H,5,8-11,15H2,1-4H3,(H,29,31)(H,32,33).

What are the key properties of 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 121316316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).