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

C27H27FN4O2S — CID 67529830

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

N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (PubChem CID 67529830) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• PubChem CID: 67529830
• Molecular Formula: C27H27FN4O2S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.18
• IUPAC Name: N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccc(F)n1)-c1c(-c3cccs3)nc(C(=O)N(C)C(C)(C)C)n1CC2
• InChI: InChI=1S/C27H27FN4O2S/c1-27(2,3)31(4)26(33)25-30-23(21-9-7-13-35-21)24-17-15-18(19-8-6-10-22(28)29-19)20(34-5)14-16(17)11-12-32(24)25/h6-10,13-15H,11-12H2,1-5H3
• InChIKey: PIYZUSPWAFFIIO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
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-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide?

The IUPAC name of N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide (CID 67529830) is N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide.

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

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

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

The InChIKey is PIYZUSPWAFFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-27(2,3)31(4)26(33)25-30-23(21-9-7-13-35-21)24-17-15-18(19-8-6-10-22(28)29-19)20(34-5)14-16(17)11-12-32(24)25/h6-10,13-15H,11-12H2,1-5H3.

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

N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-9-(6-fluoro-2-pyridinyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 67529830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).