N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C28H32FN3O5 — CID 140774156

About N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 140774156) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 140774156
• Molecular Formula: C28H32FN3O5
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: COc1ccc2c(c1)CCN(C(=O)CC1CC(=O)NC(=O)C1)C2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
• InChI: InChI=1S/C28H32FN3O5/c1-28(2,3)21-8-5-18(15-22(21)29)30-27(36)26-20-7-6-19(37-4)14-17(20)9-10-32(26)25(35)13-16-11-23(33)31-24(34)12-16/h5-8,14-16,26H,9-13H2,1-4H3,(H,30,36)(H,31,33,34)
• InChIKey: ODDOKTFZJFQCIE-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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 N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 140774156) is N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)CC1CC(=O)NC(=O)C1)C2C(=O)Nc1ccc(C(C)(C)C)c(F)c1.

What is the InChIKey of N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is ODDOKTFZJFQCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-28(2,3)21-8-5-18(15-22(21)29)30-27(36)26-20-7-6-19(37-4)14-17(20)9-10-32(26)25(35)13-16-11-23(33)31-24(34)12-16/h5-8,14-16,26H,9-13H2,1-4H3,(H,30,36)(H,31,33,34).

What are the key properties of N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 140774156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).