3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride

C23H29ClN4O3 — CID 15940841

IUPAC3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCCCn1nnc3ccccc3c1=O)CC2.Cl
InChIInChI=1S/C23H28N4O3.ClH/c1-29-21-14-17-10-13-26(16-18(17)15-22(21)30-2)11-6-3-7-12-27-23(28)19-8-4-5-9-20(19)24-25-27;/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3;1H
InChIKeyRYYZUYNUYQGFFQ-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.46
Rot. Bonds8

About 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride

3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride (PubChem CID 15940841) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride
PubChem CID15940841
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(CCCCCn1nnc3ccccc3c1=O)CC2.Cl
InChIInChI=1S/C23H28N4O3.ClH/c1-29-21-14-17-10-13-26(16-18(17)15-22(21)30-2)11-6-3-7-12-27-23(28)19-8-4-5-9-20(19)24-25-27;/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3;1H
InChIKeyRYYZUYNUYQGFFQ-UHFFFAOYSA-N
XLogP3.46
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride 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

3-[3-[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 11952335
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one
CID 15940684
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,1,3-benzoxadiazole-4-sulfonamide;hydrochloride
CID 140534314
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859297
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
N-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092389
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322

Frequently Asked Questions

What is the IUPAC name of 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The IUPAC name of 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride (CID 15940841) is 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride.
What is the SMILES notation for 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The canonical SMILES for 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride is COc1cc2c(cc1OC)CN(CCCCCn1nnc3ccccc3c1=O)CC2.Cl.
What is the InChIKey of 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride?
The InChIKey is RYYZUYNUYQGFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.ClH/c1-29-21-14-17-10-13-26(16-18(17)15-22(21)30-2)11-6-3-7-12-27-23(28)19-8-4-5-9-20(19)24-25-27;/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3;1H.
What are the key properties of 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride?
3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride has a molecular weight of 444.96 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride is sourced from PubChem (CID 15940841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).