ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate

C46H41FN6O4 — CID 123438863

About ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate

ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate (PubChem CID 123438863) has the molecular formula C46H41FN6O4 and a molecular weight of 760.87 g/mol. Its IUPAC name is ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
• PubChem CID: 123438863
• Molecular Formula: C46H41FN6O4
• Molecular Weight: 760.87 g/mol
• Exact Mass: 760.32
• IUPAC Name: ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ncc2cc(-c3cc(C=Cc4ccc(-c5ncccc5C5=CN6C(C=C5)CNC6C(=O)OCC)cc4C)cnc3-c3ccc(F)c(C)c3)ccn12
• InChI: InChI=1S/C46H41FN6O4/c1-5-56-45(54)43-51-26-37-23-32(17-19-52(37)43)39-22-30(24-49-42(39)34-14-16-40(47)29(4)21-34)9-10-31-11-12-33(20-28(31)3)41-38(8-7-18-48-41)35-13-15-36-25-50-44(53(36)27-35)46(55)57-6-2/h7-24,26-27,36,44,50H,5-6,25H2,1-4H3
• InChIKey: SVDJGNAJJYHFBH-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.87
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?

The IUPAC name of ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate (CID 123438863) is ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1ncc2cc(-c3cc(C=Cc4ccc(-c5ncccc5C5=CN6C(C=C5)CNC6C(=O)OCC)cc4C)cnc3-c3ccc(F)c(C)c3)ccn12.

What is the InChIKey of ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?

The InChIKey is SVDJGNAJJYHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41FN6O4/c1-5-56-45(54)43-51-26-37-23-32(17-19-52(37)43)39-22-30(24-49-42(39)34-14-16-40(47)29(4)21-34)9-10-31-11-12-33(20-28(31)3)41-38(8-7-18-48-41)35-13-15-36-25-50-44(53(36)27-35)46(55)57-6-2/h7-24,26-27,36,44,50H,5-6,25H2,1-4H3.

What are the key properties of ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate?

ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate has a molecular weight of 760.87 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[5-[2-[4-[3-(3-ethoxycarbonyl-1,2,3,8a-tetrahydroimidazo[1,5-a]pyridin-6-yl)-2-pyridinyl]-2-methylphenyl]ethenyl]-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 123438863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).