6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide

C18H32N2O2 — CID 66794685

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide
SMILESCCN(C)C(=O)CCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C18H32N2O2/c1-3-19(2)17(21)10-6-7-11-18(22)20-13-12-15-8-4-5-9-16(15)14-20/h15-16H,3-14H2,1-2H3
InChIKeyOYMWVODYXAWEGS-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.06
Rot. Bonds6

About 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide (PubChem CID 66794685) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide
PubChem CID66794685
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide
SMILESCCN(C)C(=O)CCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C18H32N2O2/c1-3-19(2)17(21)10-6-7-11-18(22)20-13-12-15-8-4-5-9-16(15)14-20/h15-16H,3-14H2,1-2H3
InChIKeyOYMWVODYXAWEGS-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide (CID 66794685) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide is CCN(C)C(=O)CCCCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide?
The InChIKey is OYMWVODYXAWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-3-19(2)17(21)10-6-7-11-18(22)20-13-12-15-8-4-5-9-16(15)14-20/h15-16H,3-14H2,1-2H3.
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide?
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide has a molecular weight of 308.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxohexanamide is sourced from PubChem (CID 66794685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).