5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C27H30F2N4O4 — CID 175346615

About 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175346615) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 175346615
• Molecular Formula: C27H30F2N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: O=C1CCC(Nc2ccc(C3CCN(Cc4cccc5c4CCN(C(=O)O)C5)CC3(F)F)cc2)C(=O)N1
• InChI: InChI=1S/C27H30F2N4O4/c28-27(29)16-32(14-18-2-1-3-19-15-33(26(36)37)13-10-21(18)19)12-11-22(27)17-4-6-20(7-5-17)30-23-8-9-24(34)31-25(23)35/h1-7,22-23,30H,8-16H2,(H,36,37)(H,31,34,35)
• InChIKey: IFXHNBSEZJLCAR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175346615) is 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C1CCC(Nc2ccc(C3CCN(Cc4cccc5c4CCN(C(=O)O)C5)CC3(F)F)cc2)C(=O)N1.

What is the InChIKey of 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is IFXHNBSEZJLCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c28-27(29)16-32(14-18-2-1-3-19-15-33(26(36)37)13-10-21(18)19)12-11-22(27)17-4-6-20(7-5-17)30-23-8-9-24(34)31-25(23)35/h1-7,22-23,30H,8-16H2,(H,36,37)(H,31,34,35).

What are the key properties of 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 512.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175346615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).