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

C27H27FN4O2S — CID 67529829

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

N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 67529829) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• PubChem CID: 67529829
• Molecular Formula: C27H27FN4O2S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.18
• IUPAC Name: N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccc(F)n1)-c1c(-c3cccs3)nc(C(=O)NCC(C)(C)C)n1CC2
• InChI: InChI=1S/C27H27FN4O2S/c1-27(2,3)15-29-26(33)25-31-23(21-8-6-12-35-21)24-17-14-18(19-7-5-9-22(28)30-19)20(34-4)13-16(17)10-11-32(24)25/h5-9,12-14H,10-11,15H2,1-4H3,(H,29,33)
• InChIKey: LJMYRGIDMXRTPJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 67529829) is N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-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-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1-c1cccc(F)n1)-c1c(-c3cccs3)nc(C(=O)NCC(C)(C)C)n1CC2.

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

The InChIKey is LJMYRGIDMXRTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-27(2,3)15-29-26(33)25-31-23(21-8-6-12-35-21)24-17-14-18(19-7-5-9-22(28)30-19)20(34-4)13-16(17)10-11-32(24)25/h5-9,12-14H,10-11,15H2,1-4H3,(H,29,33).

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

N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethylpropyl)-9-(6-fluoro-2-pyridinyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 67529829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).