[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C22H23NO3S2 — CID 7744313

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23NO3S2/c1-15(20(24)23-11-10-16-4-2-3-5-19(16)14-23)26-21(25)17-6-8-18(9-7-17)22-27-12-13-28-22/h2-9,15,22H,10-14H2,1H3/t15-/m1/s1
InChIKeyQGBRFACHDBCCIK-OAHLLOKOSA-N
MW413.56 g/mol
LogP4.30
Rot. Bonds4

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744313) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744313
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23NO3S2/c1-15(20(24)23-11-10-16-4-2-3-5-19(16)14-23)26-21(25)17-6-8-18(9-7-17)22-27-12-13-28-22/h2-9,15,22H,10-14H2,1H3/t15-/m1/s1
InChIKeyQGBRFACHDBCCIK-OAHLLOKOSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488792
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734980
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657183
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744313) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is QGBRFACHDBCCIK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-15(20(24)23-11-10-16-4-2-3-5-19(16)14-23)26-21(25)17-6-8-18(9-7-17)22-27-12-13-28-22/h2-9,15,22H,10-14H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 413.56 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).