[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C23H27NO4 — CID 9200432

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H27NO4/c1-27-21-13-18-8-4-3-7-17(18)12-20(21)23(26)28-15-22(25)24-11-10-16-6-2-5-9-19(16)14-24/h3-4,7-8,12-13,16,19H,2,5-6,9-11,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyFVFXTHTWNAWMTN-QFBILLFUSA-N
MW381.47 g/mol
LogP4.04
Rot. Bonds4

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 9200432) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID9200432
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C23H27NO4/c1-27-21-13-18-8-4-3-7-17(18)12-20(21)23(26)28-15-22(25)24-11-10-16-6-2-5-9-19(16)14-24/h3-4,7-8,12-13,16,19H,2,5-6,9-11,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyFVFXTHTWNAWMTN-QFBILLFUSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200420
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346091
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566537
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 9229270
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663718
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8847500
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8575123
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
CID 61102892

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 9200432) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is FVFXTHTWNAWMTN-QFBILLFUSA-N. The full InChI is InChI=1S/C23H27NO4/c1-27-21-13-18-8-4-3-7-17(18)12-20(21)23(26)28-15-22(25)24-11-10-16-6-2-5-9-19(16)14-24/h3-4,7-8,12-13,16,19H,2,5-6,9-11,14-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 9200432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).