2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H24N2O2 — CID 155397624

IUPAC2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COCC12CCN(CC1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O2/c21-17(12-22-14-18-6-9-19(13-18)10-7-18)20-8-5-15-3-1-2-4-16(15)11-20/h1-4H,5-14H2
InChIKeyLKPLCYIFOVJZIW-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.68
Rot. Bonds4

About 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 155397624) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID155397624
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(COCC12CCN(CC1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O2/c21-17(12-22-14-18-6-9-19(13-18)10-7-18)20-8-5-15-3-1-2-4-16(15)11-20/h1-4H,5-14H2
InChIKeyLKPLCYIFOVJZIW-UHFFFAOYSA-N
XLogP1.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
CID 155741996
3-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]amino]-N,N-dimethylpropanamide
CID 91954795
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2364370
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide
CID 91957906
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 155397624) is 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(COCC12CCN(CC1)C2)N1CCc2ccccc2C1.
What is the InChIKey of 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is LKPLCYIFOVJZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-17(12-22-14-18-6-9-19(13-18)10-7-18)20-8-5-15-3-1-2-4-16(15)11-20/h1-4H,5-14H2.
What are the key properties of 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 300.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 155397624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).