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

C24H24N4O4 — CID 137404881

IUPAC3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine
SMILESCCc1ccc(C2COc3cc(Cn4cnc5cc(OC)cnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C24H24N4O4/c1-4-17-6-5-16(10-25-17)22-13-31-21-8-15(7-20(30-3)23(21)32-22)12-28-14-27-19-9-18(29-2)11-26-24(19)28/h5-11,14,22H,4,12-13H2,1-3H3
InChIKeyHPPVHJXBHRLVSY-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.97
Rot. Bonds6

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

3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine (PubChem CID 137404881) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine
PubChem CID137404881
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine
SMILESCCc1ccc(C2COc3cc(Cn4cnc5cc(OC)cnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C24H24N4O4/c1-4-17-6-5-16(10-25-17)22-13-31-21-8-15(7-20(30-3)23(21)32-22)12-28-14-27-19-9-18(29-2)11-26-24(19)28/h5-11,14,22H,4,12-13H2,1-3H3
InChIKeyHPPVHJXBHRLVSY-UHFFFAOYSA-N
XLogP3.97
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine?
The IUPAC name of 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine (CID 137404881) is 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine is CCc1ccc(C2COc3cc(Cn4cnc5cc(OC)cnc54)cc(OC)c3O2)cn1.
What is the InChIKey of 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine?
The InChIKey is HPPVHJXBHRLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-4-17-6-5-16(10-25-17)22-13-31-21-8-15(7-20(30-3)23(21)32-22)12-28-14-27-19-9-18(29-2)11-26-24(19)28/h5-11,14,22H,4,12-13H2,1-3H3.
What are the key properties of 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine?
3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine has a molecular weight of 432.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-ethyl-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-methoxyimidazo[4,5-b]pyridine is sourced from PubChem (CID 137404881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).