1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline

C36H22N6O — CID 176624876

About 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline

1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline (PubChem CID 176624876) has the molecular formula C36H22N6O and a molecular weight of 554.61 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline
• PubChem CID: 176624876
• Molecular Formula: C36H22N6O
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline
• SMILES: c1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4n3)cc3ccn4c5ccccc5nc4c23)nc1
• InChI: InChI=1S/C36H22N6O/c1-3-12-30-25(9-1)26-15-16-33(40-35(26)42(30)32-14-6-8-19-38-32)43-24-21-23-17-20-41-31-13-4-2-11-29(31)39-36(41)34(23)27(22-24)28-10-5-7-18-37-28/h1-22H
• InChIKey: LCFKDPXZMOMYFU-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline?

The IUPAC name of 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline (CID 176624876) is 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline.

What is the SMILES notation for 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline?

The canonical SMILES for 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline is c1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4n3)cc3ccn4c5ccccc5nc4c23)nc1.

What is the InChIKey of 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline?

The InChIKey is LCFKDPXZMOMYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6O/c1-3-12-30-25(9-1)26-15-16-33(40-35(26)42(30)32-14-6-8-19-38-32)43-24-21-23-17-20-41-31-13-4-2-11-29(31)39-36(41)34(23)27(22-24)28-10-5-7-18-37-28/h1-22H.

What are the key properties of 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline?

1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline has a molecular weight of 554.61 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-2-yl-3-(9-pyridin-2-ylpyrido[2,3-b]indol-2-yl)oxybenzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 176624876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).