3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone

C18H17N3O — CID 110701020

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone
SMILESCc1nc2c(C(=O)N3CCc4ccccc4C3)cccc2[nH]1
InChIInChI=1S/C18H17N3O/c1-12-19-16-8-4-7-15(17(16)20-12)18(22)21-10-9-13-5-2-3-6-14(13)11-21/h2-8H,9-11H2,1H3,(H,19,20)
InChIKeyYMHZUYOFKJANAL-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.07
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone (PubChem CID 110701020) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone
PubChem CID110701020
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone
SMILESCc1nc2c(C(=O)N3CCc4ccccc4C3)cccc2[nH]1
InChIInChI=1S/C18H17N3O/c1-12-19-16-8-4-7-15(17(16)20-12)18(22)21-10-9-13-5-2-3-6-14(13)11-21/h2-8H,9-11H2,1H3,(H,19,20)
InChIKeyYMHZUYOFKJANAL-UHFFFAOYSA-N
XLogP3.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-1H-benzimidazol-4-yl)-[3-methyl-4-(2-methyl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]methanone
CID 154833724
[4-(furan-2-carbonyl)piperazin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701048
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
(2-methyl-1H-benzimidazol-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 110701133
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
4-ethyl-2-methyl-5-[1-(2-methyl-1H-benzimidazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56717417
3,4-dihydro-1H-isoquinolin-2-yl-(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 110852347
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethyl-1H-pyrimidin-6-one
CID 136663311

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone (CID 110701020) is 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone is Cc1nc2c(C(=O)N3CCc4ccccc4C3)cccc2[nH]1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone?
The InChIKey is YMHZUYOFKJANAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-19-16-8-4-7-15(17(16)20-12)18(22)21-10-9-13-5-2-3-6-14(13)11-21/h2-8H,9-11H2,1H3,(H,19,20).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone is sourced from PubChem (CID 110701020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).