1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone

C22H27NO4 — CID 134034086

IUPAC1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)COCc1ccccc1)CC2
InChIInChI=1S/C22H27NO4/c1-3-26-20-12-18-10-11-23(14-19(18)13-21(20)27-4-2)22(24)16-25-15-17-8-6-5-7-9-17/h5-9,12-13H,3-4,10-11,14-16H2,1-2H3
InChIKeyFOFUVFVCZNNNKT-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.59
Rot. Bonds8

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone (PubChem CID 134034086) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
PubChem CID134034086
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)COCc1ccccc1)CC2
InChIInChI=1S/C22H27NO4/c1-3-26-20-12-18-10-11-23(14-19(18)13-21(20)27-4-2)22(24)16-25-15-17-8-6-5-7-9-17/h5-9,12-13H,3-4,10-11,14-16H2,1-2H3
InChIKeyFOFUVFVCZNNNKT-UHFFFAOYSA-N
XLogP3.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one
CID 18229092
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-1-one
CID 18274433
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 17434138
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 36942278
1-(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-phenylmethoxyethanone
CID 69269067
N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
CID 108947316
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone?
The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone (CID 134034086) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone.
What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone?
The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone is CCOc1cc2c(cc1OCC)CN(C(=O)COCc1ccccc1)CC2.
What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone?
The InChIKey is FOFUVFVCZNNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-26-20-12-18-10-11-23(14-19(18)13-21(20)27-4-2)22(24)16-25-15-17-8-6-5-7-9-17/h5-9,12-13H,3-4,10-11,14-16H2,1-2H3.
What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone?
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone has a molecular weight of 369.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone is sourced from PubChem (CID 134034086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).