1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane

C29H41FN2O3 — CID 178085379

About 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane

1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane (PubChem CID 178085379) has the molecular formula C29H41FN2O3 and a molecular weight of 484.66 g/mol. Its IUPAC name is 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane.

Molecular Properties

• Compound Name: 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane
• PubChem CID: 178085379
• Molecular Formula: C29H41FN2O3
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.31
• IUPAC Name: 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane
• SMILES: CC.CC(=O)OC(C)N(C(=O)CC(C)(C)C)c1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C
• InChI: InChI=1S/C27H35FN2O3.C2H6/c1-17-12-24(29-11-10-21-14-23(28)9-8-22(21)16-29)13-18(2)26(17)30(19(3)33-20(4)31)25(32)15-27(5,6)7;1-2/h8-9,12-14,19H,10-11,15-16H2,1-7H3;1-2H3
• InChIKey: RGAMNWVCPAZFAK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane?

The IUPAC name of 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane (CID 178085379) is 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane.

What is the SMILES notation for 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane?

The canonical SMILES for 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane is CC.CC(=O)OC(C)N(C(=O)CC(C)(C)C)c1c(C)cc(N2CCc3cc(F)ccc3C2)cc1C.

What is the InChIKey of 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane?

The InChIKey is RGAMNWVCPAZFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3.C2H6/c1-17-12-24(29-11-10-21-14-23(28)9-8-22(21)16-29)13-18(2)26(17)30(19(3)33-20(4)31)25(32)15-27(5,6)7;1-2/h8-9,12-14,19H,10-11,15-16H2,1-7H3;1-2H3.

What are the key properties of 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane?

1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane has a molecular weight of 484.66 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-(3,3-dimethylbutanoyl)-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylanilino]ethyl acetate;ethane is sourced from PubChem (CID 178085379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).