3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone

C24H22N4O — CID 53111474

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone
SMILESCc1ccc(Cn2nnc3cc(C(=O)N4CCc5ccccc5C4)ccc32)cc1
InChIInChI=1S/C24H22N4O/c1-17-6-8-18(9-7-17)15-28-23-11-10-20(14-22(23)25-26-28)24(29)27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyWITWWRPPUQGPEG-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.99
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone (PubChem CID 53111474) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone
PubChem CID53111474
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone
SMILESCc1ccc(Cn2nnc3cc(C(=O)N4CCc5ccccc5C4)ccc32)cc1
InChIInChI=1S/C24H22N4O/c1-17-6-8-18(9-7-17)15-28-23-11-10-20(14-22(23)25-26-28)24(29)27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyWITWWRPPUQGPEG-UHFFFAOYSA-N
XLogP3.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111456
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111478
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone
CID 20876303
[1-[(2-methylphenyl)methyl]benzotriazol-5-yl]-morpholin-4-ylmethanone
CID 53111281
N-[2-(1H-indol-3-yl)ethyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53007704
1-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111176
N-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111468
4-(benzotriazol-1-ylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzamide
CID 43061015
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111501
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27659652
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone (CID 53111474) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone is Cc1ccc(Cn2nnc3cc(C(=O)N4CCc5ccccc5C4)ccc32)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone?
The InChIKey is WITWWRPPUQGPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c1-17-6-8-18(9-7-17)15-28-23-11-10-20(14-22(23)25-26-28)24(29)27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone has a molecular weight of 382.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methylphenyl)methyl]benzotriazol-5-yl]methanone is sourced from PubChem (CID 53111474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).