1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone

C21H23N3O — CID 110773051

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone
SMILESCC(C)n1cnc2cc(CC(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C21H23N3O/c1-15(2)24-14-22-19-11-16(7-8-20(19)24)12-21(25)23-10-9-17-5-3-4-6-18(17)13-23/h3-8,11,14-15H,9-10,12-13H2,1-2H3
InChIKeyLWLVSQSULAOLDN-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.74
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone (PubChem CID 110773051) 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)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone
PubChem CID110773051
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone
SMILESCC(C)n1cnc2cc(CC(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C21H23N3O/c1-15(2)24-14-22-19-11-16(7-8-20(19)24)12-21(25)23-10-9-17-5-3-4-6-18(17)13-23/h3-8,11,14-15H,9-10,12-13H2,1-2H3
InChIKeyLWLVSQSULAOLDN-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone
CID 110773059
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
(1-propan-2-ylbenzimidazol-5-yl)methanol
CID 68642679
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
CID 3172857
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097
N-pentyl-2-(1-propan-2-ylbenzimidazol-5-yl)acetamide
CID 110773064

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone (CID 110773051) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone is CC(C)n1cnc2cc(CC(=O)N3CCc4ccccc4C3)ccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone?
The InChIKey is LWLVSQSULAOLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15(2)24-14-22-19-11-16(7-8-20(19)24)12-21(25)23-10-9-17-5-3-4-6-18(17)13-23/h3-8,11,14-15H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone has a molecular weight of 333.44 g/mol, XLogP of 3.74, 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)-2-(1-propan-2-ylbenzimidazol-5-yl)ethanone is sourced from PubChem (CID 110773051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).