5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine

C18H17N3O3 — CID 172834777

IUPAC5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine
SMILESCOc1ccc(C2COc3cc(Cn4ccnc4)ccc3O2)cn1
InChIInChI=1S/C18H17N3O3/c1-22-18-5-3-14(9-20-18)17-11-23-16-8-13(2-4-15(16)24-17)10-21-7-6-19-12-21/h2-9,12,17H,10-11H2,1H3
InChIKeyVZSADPZHSOPKJG-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.85
Rot. Bonds4

About 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine

5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine (PubChem CID 172834777) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine
PubChem CID172834777
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine
SMILESCOc1ccc(C2COc3cc(Cn4ccnc4)ccc3O2)cn1
InChIInChI=1S/C18H17N3O3/c1-22-18-5-3-14(9-20-18)17-11-23-16-8-13(2-4-15(16)24-17)10-21-7-6-19-12-21/h2-9,12,17H,10-11H2,1H3
InChIKeyVZSADPZHSOPKJG-UHFFFAOYSA-N
XLogP2.85
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine?
The IUPAC name of 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine (CID 172834777) is 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine?
The canonical SMILES for 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine is COc1ccc(C2COc3cc(Cn4ccnc4)ccc3O2)cn1.
What is the InChIKey of 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine?
The InChIKey is VZSADPZHSOPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-22-18-5-3-14(9-20-18)17-11-23-16-8-13(2-4-15(16)24-17)10-21-7-6-19-12-21/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine?
5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine has a molecular weight of 323.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(imidazol-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxypyridine is sourced from PubChem (CID 172834777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).