1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one

C22H23N3O — CID 124621445

IUPAC1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESO=C(CCc1cnc[nH]1)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C22H23N3O/c26-22(11-10-19-15-23-16-24-19)25-13-12-18-8-4-5-9-20(18)21(25)14-17-6-2-1-3-7-17/h1-9,15-16,21H,10-14H2,(H,23,24)/t21-/m1/s1
InChIKeyZJKADFFRTDOZMZ-OAQYLSRUSA-N
MW345.45 g/mol
LogP3.71
Rot. Bonds5

About 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one

1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one (PubChem CID 124621445) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
PubChem CID124621445
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
SMILESO=C(CCc1cnc[nH]1)N1CCc2ccccc2[C@H]1Cc1ccccc1
InChIInChI=1S/C22H23N3O/c26-22(11-10-19-15-23-16-24-19)25-13-12-18-8-4-5-9-20(18)21(25)14-17-6-2-1-3-7-17/h1-9,15-16,21H,10-14H2,(H,23,24)/t21-/m1/s1
InChIKeyZJKADFFRTDOZMZ-OAQYLSRUSA-N
XLogP3.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one with MolForge

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Related Compounds

3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 166256570
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
1-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 97081963
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
CID 97248519
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
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CID 99704618
3-(furan-3-yl)-1-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99778026
[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
CID 97245302
1-(2-ethylazetidin-1-yl)-3-(1H-imidazol-5-yl)propan-1-one
CID 138999835
N-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 77091092
3-(1H-imidazol-5-yl)-1-piperidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one (CID 124621445) is 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one is O=C(CCc1cnc[nH]1)N1CCc2ccccc2[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is ZJKADFFRTDOZMZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23N3O/c26-22(11-10-19-15-23-16-24-19)25-13-12-18-8-4-5-9-20(18)21(25)14-17-6-2-1-3-7-17/h1-9,15-16,21H,10-14H2,(H,23,24)/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one?
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 124621445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).