[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol

C18H23NO3 — CID 90734162

IUPAC[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol
SMILESOCC1=CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H23NO3/c20-13-16-7-4-8-19(12-16)17(18-14-21-9-10-22-18)11-15-5-2-1-3-6-15/h1-2,5,7,9-10,14,17,20H,3-4,6,8,11-13H2
InChIKeyOOCBJSYBMBZYKV-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.01
Rot. Bonds5

About [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol

[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol (PubChem CID 90734162) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol.

Molecular Properties

Compound Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol
PubChem CID90734162
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol
SMILESOCC1=CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H23NO3/c20-13-16-7-4-8-19(12-16)17(18-14-21-9-10-22-18)11-15-5-2-1-3-6-15/h1-2,5,7,9-10,14,17,20H,3-4,6,8,11-13H2
InChIKeyOOCBJSYBMBZYKV-UHFFFAOYSA-N
XLogP3.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol?
The IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol (CID 90734162) is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol.
What is the SMILES notation for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol?
The canonical SMILES for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol is OCC1=CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol?
The InChIKey is OOCBJSYBMBZYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-13-16-7-4-8-19(12-16)17(18-14-21-9-10-22-18)11-15-5-2-1-3-6-15/h1-2,5,7,9-10,14,17,20H,3-4,6,8,11-13H2.
What are the key properties of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol?
[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol has a molecular weight of 301.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-5-yl]methanol is sourced from PubChem (CID 90734162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).