7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

C17H29NO2 — CID 22161686

IUPAC7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCCCCCCC(=O)C1CC2CN(C)CCC2CC1=O
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-16(19)15-10-14-12-18(2)9-8-13(14)11-17(15)20/h13-15H,3-12H2,1-2H3
InChIKeyWKOVXHQGBIMOFO-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.07
Rot. Bonds6

About 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 22161686) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID22161686
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCCCCCCC(=O)C1CC2CN(C)CCC2CC1=O
InChIInChI=1S/C17H29NO2/c1-3-4-5-6-7-16(19)15-10-14-12-18(2)9-8-13(14)11-17(15)20/h13-15H,3-12H2,1-2H3
InChIKeyWKOVXHQGBIMOFO-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (CID 22161686) is 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is CCCCCCC(=O)C1CC2CN(C)CCC2CC1=O.
What is the InChIKey of 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is WKOVXHQGBIMOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-4-5-6-7-16(19)15-10-14-12-18(2)9-8-13(14)11-17(15)20/h13-15H,3-12H2,1-2H3.
What are the key properties of 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 279.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptanoyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 22161686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).