4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine

C₂₇H₂₉N₅O₄ — CID 137405228

About 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine

4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine (PubChem CID 137405228) has the molecular formula C₂₇H₂₉N₅O₄ and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine
• PubChem CID: 137405228
• Molecular Formula: C₂₇H₂₉N₅O₄
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine
• SMILES: CCc1ccc(C2COc3cc(Cn4cnc5cc(N6CCOCC6)cnc54)cc(OC)c3O2)cn1
• InChI: InChI=1S/C27H29N5O4/c1-3-20-5-4-19(13-28-20)25-16-35-24-11-18(10-23(33-2)26(24)36-25)15-32-17-30-22-12-21(14-29-27(22)32)31-6-8-34-9-7-31/h4-5,10-14,17,25H,3,6-9,15-16H2,1-2H3
• InChIKey: GJLABKCXNLDUBH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 83.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine (CID 137405228) is 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine is CCc1ccc(C2COc3cc(Cn4cnc5cc(N6CCOCC6)cnc54)cc(OC)c3O2)cn1.

What is the InChIKey of 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine?

The InChIKey is GJLABKCXNLDUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-3-20-5-4-19(13-28-20)25-16-35-24-11-18(10-23(33-2)26(24)36-25)15-32-17-30-22-12-21(14-29-27(22)32)31-6-8-34-9-7-31/h4-5,10-14,17,25H,3,6-9,15-16H2,1-2H3.

What are the key properties of 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine?

4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine has a molecular weight of 487.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 137405228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137405228 — identifiers, structure, computed properties (public domain)

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