1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one

C26H47NO — CID 90918973

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one
SMILESCC(CCCCCC(=O)N1CCC2CCCCC2C1)CCCC1CCCCC1
InChIInChI=1S/C26H47NO/c1-22(12-10-15-23-13-5-3-6-14-23)11-4-2-7-18-26(28)27-20-19-24-16-8-9-17-25(24)21-27/h22-25H,2-21H2,1H3
InChIKeyOZRJDHAUVFMMAO-UHFFFAOYSA-N
MW389.67 g/mol
LogP7.36
Rot. Bonds10

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one (PubChem CID 90918973) has the molecular formula C26H47NO and a molecular weight of 389.67 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one
PubChem CID90918973
Molecular FormulaC26H47NO
Molecular Weight389.67 g/mol
Exact Mass389.37
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one
SMILESCC(CCCCCC(=O)N1CCC2CCCCC2C1)CCCC1CCCCC1
InChIInChI=1S/C26H47NO/c1-22(12-10-15-23-13-5-3-6-14-23)11-4-2-7-18-26(28)27-20-19-24-16-8-9-17-25(24)21-27/h22-25H,2-21H2,1H3
InChIKeyOZRJDHAUVFMMAO-UHFFFAOYSA-N
XLogP7.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.67
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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)-10-cyclohexyl-7-methyldecan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one (CID 90918973) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one is CC(CCCCCC(=O)N1CCC2CCCCC2C1)CCCC1CCCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one?
The InChIKey is OZRJDHAUVFMMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO/c1-22(12-10-15-23-13-5-3-6-14-23)11-4-2-7-18-26(28)27-20-19-24-16-8-9-17-25(24)21-27/h22-25H,2-21H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one has a molecular weight of 389.67 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 1 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)-10-cyclohexyl-7-methyldecan-1-one is sourced from PubChem (CID 90918973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).