[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate

C25H24N2O3 — CID 11246580

IUPAC[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccccc1[C@H]1NCCc2ccccc21)c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-17(28)30-24(19-10-3-2-4-11-19)25(29)27-22-14-8-7-13-21(22)23-20-12-6-5-9-18(20)15-16-26-23/h2-14,23-24,26H,15-16H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyRRSCYMPNPBZRDR-BJKOFHAPSA-N
MW400.48 g/mol
LogP4.16
Rot. Bonds5

About [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate

[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate (PubChem CID 11246580) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate
PubChem CID11246580
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccccc1[C@H]1NCCc2ccccc21)c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-17(28)30-24(19-10-3-2-4-11-19)25(29)27-22-14-8-7-13-21(22)23-20-12-6-5-9-18(20)15-16-26-23/h2-14,23-24,26H,15-16H2,1H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyRRSCYMPNPBZRDR-BJKOFHAPSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate with MolForge

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Related Compounds

(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid
CID 165129461
1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
CID 57224737
[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl] acetate
CID 41098079
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
2-methoxy-N-[2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)phenyl]-2-phenylacetamide
CID 73250368
[2-[[methoxy(phenyl)methyl]amino]-2-oxo-1-phenylethyl] acetate
CID 14186661
[(1R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-1-phenylethyl] acetate
CID 7282772
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
[2-(1-hydroxypropan-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 70487174
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate (CID 11246580) is [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate is CC(=O)O[C@@H](C(=O)Nc1ccccc1[C@H]1NCCc2ccccc21)c1ccccc1.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate?
The InChIKey is RRSCYMPNPBZRDR-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17(28)30-24(19-10-3-2-4-11-19)25(29)27-22-14-8-7-13-21(22)23-20-12-6-5-9-18(20)15-16-26-23/h2-14,23-24,26H,15-16H2,1H3,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate?
[(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate has a molecular weight of 400.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-[2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]anilino]ethyl] acetate is sourced from PubChem (CID 11246580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).