N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

C28H28FN3O2S — CID 67529685

About N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide

N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 67529685) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• PubChem CID: 67529685
• Molecular Formula: C28H28FN3O2S
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccc(F)c1)-c1c(-c3cccs3)nc(C(=O)NCC(C)(C)C)n1CC2
• InChI: InChI=1S/C28H28FN3O2S/c1-28(2,3)16-30-27(33)26-31-24(23-9-6-12-35-23)25-21-15-20(17-7-5-8-19(29)13-17)22(34-4)14-18(21)10-11-32(25)26/h5-9,12-15H,10-11,16H2,1-4H3,(H,30,33)
• InChIKey: ANIOYINGVSDIQH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The IUPAC name of N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 67529685) is N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

What is the SMILES notation for N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1-c1cccc(F)c1)-c1c(-c3cccs3)nc(C(=O)NCC(C)(C)C)n1CC2.

What is the InChIKey of N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The InChIKey is ANIOYINGVSDIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-28(2,3)16-30-27(33)26-31-24(23-9-6-12-35-23)25-21-15-20(17-7-5-8-19(29)13-17)22(34-4)14-18(21)10-11-32(25)26/h5-9,12-15H,10-11,16H2,1-4H3,(H,30,33).

What are the key properties of N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-9-(3-fluorophenyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 67529685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).