2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine

C27H29N3O4 — CID 143498601

About 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine

2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine (PubChem CID 143498601) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine
• PubChem CID: 143498601
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine
• SMILES: C=CCn1c(C2CCC3(CC2)OCCO3)nc(-c2cccc(C)n2)c1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N3O4/c1-3-13-30-25(20-7-8-22-23(16-20)32-17-31-22)24(21-6-4-5-18(2)28-21)29-26(30)19-9-11-27(12-10-19)33-14-15-34-27/h3-8,16,19H,1,9-15,17H2,2H3
• InChIKey: AXMBUTKAJWWXLR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 67.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine?

The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine (CID 143498601) is 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine.

What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine?

The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine is C=CCn1c(C2CCC3(CC2)OCCO3)nc(-c2cccc(C)n2)c1-c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine?

The InChIKey is AXMBUTKAJWWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-13-30-25(20-7-8-22-23(16-20)32-17-31-22)24(21-6-4-5-18(2)28-21)29-26(30)19-9-11-27(12-10-19)33-14-15-34-27/h3-8,16,19H,1,9-15,17H2,2H3.

What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine?

2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine has a molecular weight of 459.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzodioxol-5-yl)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-prop-2-enylimidazol-4-yl]-6-methylpyridine is sourced from PubChem (CID 143498601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).