1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone

C20H21NO3 — CID 71052926

IUPAC1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
SMILESCC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(C)=O
InChIInChI=1S/C20H21NO3/c1-14(22)20-19-9-8-18(24-13-16-6-4-3-5-7-16)12-17(19)10-11-21(20)15(2)23/h3-9,12,20H,10-11,13H2,1-2H3/t20-/m1/s1
InChIKeyCHSSQJNPOXKVGJ-HXUWFJFHSA-N
MW323.39 g/mol
LogP3.30
Rot. Bonds4

About 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone

1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone (PubChem CID 71052926) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
PubChem CID71052926
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
SMILESCC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(C)=O
InChIInChI=1S/C20H21NO3/c1-14(22)20-19-9-8-18(24-13-16-6-4-3-5-7-16)12-17(19)10-11-21(20)15(2)23/h3-9,12,20H,10-11,13H2,1-2H3/t20-/m1/s1
InChIKeyCHSSQJNPOXKVGJ-HXUWFJFHSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
1-(6-phenylmethoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl)ethanone
CID 67423006
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
CID 90765663
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-phenylmethoxy-2-(2-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 20600707
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
N-[2-[1-aminoethyl(propan-2-yl)amino]ethyl]-2-(3-methoxy-3-phenylpropanoyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 163910767
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502366
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone (CID 71052926) is 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone is CC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(C)=O.
What is the InChIKey of 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
The InChIKey is CHSSQJNPOXKVGJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(22)20-19-9-8-18(24-13-16-6-4-3-5-7-16)12-17(19)10-11-21(20)15(2)23/h3-9,12,20H,10-11,13H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone?
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone has a molecular weight of 323.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 71052926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).