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

C24H24N4O5 — CID 137404882

IUPAC3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine
SMILESCOCc1cnc2c(c1)ncn2Cc1cc(OC)c2c(c1)OCC(c1ccc(OC)nc1)O2
InChIInChI=1S/C24H24N4O5/c1-29-12-16-6-18-24(26-9-16)28(14-27-18)11-15-7-19(30-2)23-20(8-15)32-13-21(33-23)17-4-5-22(31-3)25-10-17/h4-10,14,21H,11-13H2,1-3H3
InChIKeyVSFKJJBFFRIDEI-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.55
Rot. Bonds7

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

3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine (PubChem CID 137404882) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine
PubChem CID137404882
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine
SMILESCOCc1cnc2c(c1)ncn2Cc1cc(OC)c2c(c1)OCC(c1ccc(OC)nc1)O2
InChIInChI=1S/C24H24N4O5/c1-29-12-16-6-18-24(26-9-16)28(14-27-18)11-15-7-19(30-2)23-20(8-15)32-13-21(33-23)17-4-5-22(31-3)25-10-17/h4-10,14,21H,11-13H2,1-3H3
InChIKeyVSFKJJBFFRIDEI-UHFFFAOYSA-N
XLogP3.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine (CID 137404882) is 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine is COCc1cnc2c(c1)ncn2Cc1cc(OC)c2c(c1)OCC(c1ccc(OC)nc1)O2.
What is the InChIKey of 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine?
The InChIKey is VSFKJJBFFRIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-29-12-16-6-18-24(26-9-16)28(14-27-18)11-15-7-19(30-2)23-20(8-15)32-13-21(33-23)17-4-5-22(31-3)25-10-17/h4-10,14,21H,11-13H2,1-3H3.
What are the key properties of 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine?
3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine has a molecular weight of 448.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-6-(methoxymethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 137404882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).