7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline

C20H24N4 — CID 154995174

IUPAC7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCN1CCc2ccc(-n3nnc4ccccc43)cc2C1
InChIInChI=1S/C20H24N4/c1-2-3-6-12-23-13-11-16-9-10-18(14-17(16)15-23)24-20-8-5-4-7-19(20)21-22-24/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3
InChIKeySREGKESRZGGAJP-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.97
Rot. Bonds5

About 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline

7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline (PubChem CID 154995174) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline
PubChem CID154995174
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCN1CCc2ccc(-n3nnc4ccccc43)cc2C1
InChIInChI=1S/C20H24N4/c1-2-3-6-12-23-13-11-16-9-10-18(14-17(16)15-23)24-20-8-5-4-7-19(20)21-22-24/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3
InChIKeySREGKESRZGGAJP-UHFFFAOYSA-N
XLogP3.97
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline 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

1-Phenylbenzotriazole-5-carbonitrile
CID 902631
6,7-Dimethyl-2,3-diphenylquinoxaline
CID 254079
1-(Naphthalen-1-ylmethyl)-1H-1,2,3-benzotriazole
CID 775930
7,8-Dimethyl-1,2,3,4-tetrahydrophenazine
CID 2813351
9-(benzotriazol-1-yl)-10-methyl-9H-acridine
CID 3537759
5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole
CID 10042602
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2H-benzotriazole
CID 10316297
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]benzotriazole
CID 168287304
6,7-Dimethyl-1,2,3,4-tetrahydrophenazine
CID 2813212
4-benzo[e]benzotriazol-2-yl-N,N-dimethylaniline
CID 747904
2,3-Dimethylphenazine
CID 24721598
2,3-Dimethylbenzo[g]quinoxaline
CID 343551

Frequently Asked Questions

What is the IUPAC name of 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline (CID 154995174) is 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline is CCCCCN1CCc2ccc(-n3nnc4ccccc43)cc2C1.
What is the InChIKey of 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SREGKESRZGGAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-2-3-6-12-23-13-11-16-9-10-18(14-17(16)15-23)24-20-8-5-4-7-19(20)21-22-24/h4-5,7-10,14H,2-3,6,11-13,15H2,1H3.
What are the key properties of 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline?
7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 320.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzotriazol-1-yl)-2-pentyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154995174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).