[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate

C26H25NO3 — CID 8578775

IUPAC[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
SMILESC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H25NO3/c1-19(25(28)27-17-16-20-10-8-9-15-23(20)18-27)30-26(29)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,19,24H,16-18H2,1H3/t19-/m0/s1
InChIKeyILLOWLSPVVDTOH-IBGZPJMESA-N
MW399.49 g/mol
LogP4.34
Rot. Bonds5

About [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate (PubChem CID 8578775) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
PubChem CID8578775
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
SMILESC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C26H25NO3/c1-19(25(28)27-17-16-20-10-8-9-15-23(20)18-27)30-26(29)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,19,24H,16-18H2,1H3/t19-/m0/s1
InChIKeyILLOWLSPVVDTOH-IBGZPJMESA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate with MolForge

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Related Compounds

[(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] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926448
[(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-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] thiophene-2-carboxylate
CID 7760002
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(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)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 7716856
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate?
The IUPAC name of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate (CID 8578775) is [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate.
What is the SMILES notation for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate?
The canonical SMILES for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate is C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate?
The InChIKey is ILLOWLSPVVDTOH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25NO3/c1-19(25(28)27-17-16-20-10-8-9-15-23(20)18-27)30-26(29)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,19,24H,16-18H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate?
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate has a molecular weight of 399.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate is sourced from PubChem (CID 8578775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).