2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline

C20H25NO2 — CID 66726931

IUPAC2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline
SMILESC1=CCCC(C(C2=COC=CO2)N2CCC3=C(CCCC3)C2)=C1
InChIInChI=1S/C20H25NO2/c1-2-7-17(8-3-1)20(19-15-22-12-13-23-19)21-11-10-16-6-4-5-9-18(16)14-21/h1-2,7,12-13,15,20H,3-6,8-11,14H2
InChIKeySPNCDIREMJKKOU-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.57
Rot. Bonds3

About 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline

2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline (PubChem CID 66726931) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline
PubChem CID66726931
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline
SMILESC1=CCCC(C(C2=COC=CO2)N2CCC3=C(CCCC3)C2)=C1
InChIInChI=1S/C20H25NO2/c1-2-7-17(8-3-1)20(19-15-22-12-13-23-19)21-11-10-16-6-4-5-9-18(16)14-21/h1-2,7,12-13,15,20H,3-6,8-11,14H2
InChIKeySPNCDIREMJKKOU-UHFFFAOYSA-N
XLogP4.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline (CID 66726931) is 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline is C1=CCCC(C(C2=COC=CO2)N2CCC3=C(CCCC3)C2)=C1.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The InChIKey is SPNCDIREMJKKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-7-17(8-3-1)20(19-15-22-12-13-23-19)21-11-10-16-6-4-5-9-18(16)14-21/h1-2,7,12-13,15,20H,3-6,8-11,14H2.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline has a molecular weight of 311.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline is sourced from PubChem (CID 66726931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).