1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one

C21H25N5O3 — CID 9319549

IUPAC1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one
SMILESCCOc1cc2c(cc1OCC)CN(Cn1nnn(-c3ccccc3)c1=O)CC2
InChIInChI=1S/C21H25N5O3/c1-3-28-19-12-16-10-11-24(14-17(16)13-20(19)29-4-2)15-25-21(27)26(23-22-25)18-8-6-5-7-9-18/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3
InChIKeyXECACVXTPMOSGK-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.24
Rot. Bonds7

About 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one

1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one (PubChem CID 9319549) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one
PubChem CID9319549
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one
SMILESCCOc1cc2c(cc1OCC)CN(Cn1nnn(-c3ccccc3)c1=O)CC2
InChIInChI=1S/C21H25N5O3/c1-3-28-19-12-16-10-11-24(14-17(16)13-20(19)29-4-2)15-25-21(27)26(23-22-25)18-8-6-5-7-9-18/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3
InChIKeyXECACVXTPMOSGK-UHFFFAOYSA-N
XLogP2.24
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9319434
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319535
3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9319426
2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
1-(2-aminobutyl)-4-phenyltetrazol-5-one
CID 23607800
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-diethylphenyl)acetamide
CID 8992967
1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one
CID 40598560
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-octyl-4-phenyltetrazol-5-one
CID 15508327
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one?
The IUPAC name of 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one (CID 9319549) is 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one?
The canonical SMILES for 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one is CCOc1cc2c(cc1OCC)CN(Cn1nnn(-c3ccccc3)c1=O)CC2.
What is the InChIKey of 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one?
The InChIKey is XECACVXTPMOSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-28-19-12-16-10-11-24(14-17(16)13-20(19)29-4-2)15-25-21(27)26(23-22-25)18-8-6-5-7-9-18/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3.
What are the key properties of 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one?
1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one has a molecular weight of 395.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one is sourced from PubChem (CID 9319549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).