3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one

C21H25N4O3+ — CID 9319452

IUPAC3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCCOc1cc2c(cc1OCC)C[NH+](Cn1nnc3ccccc3c1=O)CC2
InChIInChI=1S/C21H24N4O3/c1-3-27-19-11-15-9-10-24(13-16(15)12-20(19)28-4-2)14-25-21(26)17-7-5-6-8-18(17)22-23-25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1
InChIKeyHEZRYDKJFPIRQR-UHFFFAOYSA-O
MW381.46 g/mol
LogP1.19
Rot. Bonds6

About 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one

3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9319452) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID9319452
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Name3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCCOc1cc2c(cc1OCC)C[NH+](Cn1nnc3ccccc3c1=O)CC2
InChIInChI=1S/C21H24N4O3/c1-3-27-19-11-15-9-10-24(13-16(15)12-20(19)28-4-2)14-25-21(26)17-7-5-6-8-18(17)22-23-25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1
InChIKeyHEZRYDKJFPIRQR-UHFFFAOYSA-O
XLogP1.19
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319534
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 15940841
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
3-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 56798223

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one (CID 9319452) is 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one is CCOc1cc2c(cc1OCC)C[NH+](Cn1nnc3ccccc3c1=O)CC2.
What is the InChIKey of 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HEZRYDKJFPIRQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c1-3-27-19-11-15-9-10-24(13-16(15)12-20(19)28-4-2)14-25-21(26)17-7-5-6-8-18(17)22-23-25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1.
What are the key properties of 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one?
3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 381.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9319452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).