5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine

C19H20IN3O4 — CID 172863123

IUPAC5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine
SMILESCOC1=CC(I)(Cn2ccnc2)CC2=C1OC(c1ccc(OC)nc1)CO2
InChIInChI=1S/C19H20IN3O4/c1-24-14-7-19(20,11-23-6-5-21-12-23)8-15-18(14)27-16(10-26-15)13-3-4-17(25-2)22-9-13/h3-7,9,12,16H,8,10-11H2,1-2H3
InChIKeyZPVXIKQNSCIQST-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.39
Rot. Bonds5

About 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine

5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine (PubChem CID 172863123) has the molecular formula C19H20IN3O4 and a molecular weight of 481.29 g/mol. Its IUPAC name is 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine
PubChem CID172863123
Molecular FormulaC19H20IN3O4
Molecular Weight481.29 g/mol
Exact Mass481.05
IUPAC Name5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine
SMILESCOC1=CC(I)(Cn2ccnc2)CC2=C1OC(c1ccc(OC)nc1)CO2
InChIInChI=1S/C19H20IN3O4/c1-24-14-7-19(20,11-23-6-5-21-12-23)8-15-18(14)27-16(10-26-15)13-3-4-17(25-2)22-9-13/h3-7,9,12,16H,8,10-11H2,1-2H3
InChIKeyZPVXIKQNSCIQST-UHFFFAOYSA-N
XLogP3.39
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine
CID 172834777
5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine
CID 126484048
2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 126484097
5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 126483972
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-methoxyethoxy)pyridine
CID 150335544
2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
CID 151607040
6-methoxy-3-[[2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridine
CID 137405102
[3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]methanol
CID 137404979
2-imidazol-1-yl-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 114936698
6-(difluoromethyl)-3-[[(3R)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
CID 126484200
1-[3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]azetidin-3-ol
CID 137404996
6-(3-methoxyazetidin-1-yl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrazolo[1,5-a]pyrimidine
CID 137404952

Frequently Asked Questions

What is the IUPAC name of 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine?
The IUPAC name of 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine (CID 172863123) is 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine?
The canonical SMILES for 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine is COC1=CC(I)(Cn2ccnc2)CC2=C1OC(c1ccc(OC)nc1)CO2.
What is the InChIKey of 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine?
The InChIKey is ZPVXIKQNSCIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O4/c1-24-14-7-19(20,11-23-6-5-21-12-23)8-15-18(14)27-16(10-26-15)13-3-4-17(25-2)22-9-13/h3-7,9,12,16H,8,10-11H2,1-2H3.
What are the key properties of 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine?
5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine has a molecular weight of 481.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(imidazol-1-ylmethyl)-7-iodo-5-methoxy-3,8-dihydro-2H-1,4-benzodioxin-3-yl]-2-methoxypyridine is sourced from PubChem (CID 172863123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).