1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one

C21H23N3O — CID 3172857

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
SMILESCc1cc2ncn(CCC(=O)N3CCc4ccccc4C3)c2cc1C
InChIInChI=1S/C21H23N3O/c1-15-11-19-20(12-16(15)2)24(14-22-19)10-8-21(25)23-9-7-17-5-3-4-6-18(17)13-23/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyPMOIIIQQTWUQPI-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.63
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one (PubChem CID 3172857) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
PubChem CID3172857
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
SMILESCc1cc2ncn(CCC(=O)N3CCc4ccccc4C3)c2cc1C
InChIInChI=1S/C21H23N3O/c1-15-11-19-20(12-16(15)2)24(14-22-19)10-8-21(25)23-9-7-17-5-3-4-6-18(17)13-23/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyPMOIIIQQTWUQPI-UHFFFAOYSA-N
XLogP3.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-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

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
CID 30044181
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone
CID 110773051
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one
CID 91960385
N-[2-[1-[3-(5,6-dimethylbenzimidazol-1-yl)propanoyl]piperidin-2-yl]ethyl]benzamide
CID 110076051
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
CID 113124503
3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropyl]quinazolin-4-one
CID 72719485
3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 56755881

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one (CID 3172857) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one is Cc1cc2ncn(CCC(=O)N3CCc4ccccc4C3)c2cc1C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one?
The InChIKey is PMOIIIQQTWUQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-11-19-20(12-16(15)2)24(14-22-19)10-8-21(25)23-9-7-17-5-3-4-6-18(17)13-23/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one has a molecular weight of 333.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 3172857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).