1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one

C18H27NO2 — CID 70518138

IUPAC1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCc2ccccc2C1OC
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-7-12-17(20)19-14-13-15-10-8-9-11-16(15)18(19)21-2/h8-11,18H,3-7,12-14H2,1-2H3
InChIKeyVIHDRVDSOCDVFD-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.08
Rot. Bonds7

About 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one

1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one (PubChem CID 70518138) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
PubChem CID70518138
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCc2ccccc2C1OC
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-7-12-17(20)19-14-13-15-10-8-9-11-16(15)18(19)21-2/h8-11,18H,3-7,12-14H2,1-2H3
InChIKeyVIHDRVDSOCDVFD-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.08
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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Related Compounds

2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711501
N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711069
N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688
1-nonan-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175901516
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2,2-dichloro-N-hexyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710873
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one?
The IUPAC name of 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one (CID 70518138) is 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one.
What is the SMILES notation for 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one?
The canonical SMILES for 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one is CCCCCCCC(=O)N1CCc2ccccc2C1OC.
What is the InChIKey of 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one?
The InChIKey is VIHDRVDSOCDVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-5-6-7-12-17(20)19-14-13-15-10-8-9-11-16(15)18(19)21-2/h8-11,18H,3-7,12-14H2,1-2H3.
What are the key properties of 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one?
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one has a molecular weight of 289.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one is sourced from PubChem (CID 70518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).