[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate

C22H23N5O5 — CID 2426400

IUPAC[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)Cn1cnnn1)CC2
InChIInChI=1S/C22H23N5O5/c1-30-18-10-16-8-9-27(20(28)13-32-21(29)12-26-14-23-24-25-26)22(15-6-4-3-5-7-15)17(16)11-19(18)31-2/h3-7,10-11,14,22H,8-9,12-13H2,1-2H3/t22-/m0/s1
InChIKeyFZGABWNLAZGACM-QFIPXVFZSA-N
MW437.46 g/mol
LogP1.41
Rot. Bonds7

About [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate

[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate (PubChem CID 2426400) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate
PubChem CID2426400
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)Cn1cnnn1)CC2
InChIInChI=1S/C22H23N5O5/c1-30-18-10-16-8-9-27(20(28)13-32-21(29)12-26-14-23-24-25-26)22(15-6-4-3-5-7-15)17(16)11-19(18)31-2/h3-7,10-11,14,22H,8-9,12-13H2,1-2H3/t22-/m0/s1
InChIKeyFZGABWNLAZGACM-QFIPXVFZSA-N
XLogP1.41
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 5218054
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55923578
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2464554
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate?
The IUPAC name of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate (CID 2426400) is [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate.
What is the SMILES notation for [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate?
The canonical SMILES for [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)Cn1cnnn1)CC2.
What is the InChIKey of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate?
The InChIKey is FZGABWNLAZGACM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-30-18-10-16-8-9-27(20(28)13-32-21(29)12-26-14-23-24-25-26)22(15-6-4-3-5-7-15)17(16)11-19(18)31-2/h3-7,10-11,14,22H,8-9,12-13H2,1-2H3/t22-/m0/s1.
What are the key properties of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate?
[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate has a molecular weight of 437.46 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate is sourced from PubChem (CID 2426400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).