7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline

C25H26N4O — CID 160937415

About 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline

7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 160937415) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 160937415
• Molecular Formula: C25H26N4O
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.21
• IUPAC Name: 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline
• SMILES: CCCCc1cc(-c2c[nH]c3nccc(Oc4ccc5c(c4)CNCC5)c23)ccn1
• InChI: InChI=1S/C25H26N4O/c1-2-3-4-20-13-18(8-11-27-20)22-16-29-25-24(22)23(9-12-28-25)30-21-6-5-17-7-10-26-15-19(17)14-21/h5-6,8-9,11-14,16,26H,2-4,7,10,15H2,1H3,(H,28,29)
• InChIKey: SUBCSYFVTUDQIP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline (CID 160937415) is 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline is CCCCc1cc(-c2c[nH]c3nccc(Oc4ccc5c(c4)CNCC5)c23)ccn1.

What is the InChIKey of 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is SUBCSYFVTUDQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-3-4-20-13-18(8-11-27-20)22-16-29-25-24(22)23(9-12-28-25)30-21-6-5-17-7-10-26-15-19(17)14-21/h5-6,8-9,11-14,16,26H,2-4,7,10,15H2,1H3,(H,28,29).

What are the key properties of 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline?

7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 398.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 160937415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).