1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone

C21H26N2O3 — CID 123819684

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone
SMILESO=C(Cn1c(O)c2c(c1O)C1C=CC2CC1)N1CCC2CCCC=C2C1
InChIInChI=1S/C21H26N2O3/c24-17(22-10-9-13-3-1-2-4-16(13)11-22)12-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h4-6,13-15,25-26H,1-3,7-12H2
InChIKeyJLSDPJAYUIYHRN-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.39
Rot. Bonds2

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone (PubChem CID 123819684) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone
PubChem CID123819684
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone
SMILESO=C(Cn1c(O)c2c(c1O)C1C=CC2CC1)N1CCC2CCCC=C2C1
InChIInChI=1S/C21H26N2O3/c24-17(22-10-9-13-3-1-2-4-16(13)11-22)12-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h4-6,13-15,25-26H,1-3,7-12H2
InChIKeyJLSDPJAYUIYHRN-UHFFFAOYSA-N
XLogP3.39
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
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-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone (CID 123819684) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone is O=C(Cn1c(O)c2c(c1O)C1C=CC2CC1)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone?
The InChIKey is JLSDPJAYUIYHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-17(22-10-9-13-3-1-2-4-16(13)11-22)12-23-20(25)18-14-5-6-15(8-7-14)19(18)21(23)26/h4-6,13-15,25-26H,1-3,7-12H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone is sourced from PubChem (CID 123819684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).