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

C24H34N2O3 — CID 123600450

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one
SMILESO=C(CCCCn1c(O)c2c(c1O)C1C=CC2CC1)N1CCC2CCCCC2C1
InChIInChI=1S/C24H34N2O3/c27-20(25-14-12-16-5-1-2-6-19(16)15-25)7-3-4-13-26-23(28)21-17-8-9-18(11-10-17)22(21)24(26)29/h8-9,16-19,28-29H,1-7,10-15H2
InChIKeyJGSXVUQNGUALIC-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.64
Rot. Bonds5

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one (PubChem CID 123600450) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one
PubChem CID123600450
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one
SMILESO=C(CCCCn1c(O)c2c(c1O)C1C=CC2CC1)N1CCC2CCCCC2C1
InChIInChI=1S/C24H34N2O3/c27-20(25-14-12-16-5-1-2-6-19(16)15-25)7-3-4-13-26-23(28)21-17-8-9-18(11-10-17)22(21)24(26)29/h8-9,16-19,28-29H,1-7,10-15H2
InChIKeyJGSXVUQNGUALIC-UHFFFAOYSA-N
XLogP4.64
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one (CID 123600450) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one is O=C(CCCCn1c(O)c2c(c1O)C1C=CC2CC1)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one?
The InChIKey is JGSXVUQNGUALIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c27-20(25-14-12-16-5-1-2-6-19(16)15-25)7-3-4-13-26-23(28)21-17-8-9-18(11-10-17)22(21)24(26)29/h8-9,16-19,28-29H,1-7,10-15H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one has a molecular weight of 398.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one is sourced from PubChem (CID 123600450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).