[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C28H24N2O5 — CID 31132723

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C28H24N2O5/c31-25(29-24-12-6-10-19-9-4-5-11-21(19)24)17-35-28(34)20-13-14-22-23(15-20)27(33)30(26(22)32)16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24H,6,10,12,16-17H2,(H,29,31)/t24-/m0/s1
InChIKeyOYRYYPCGAKUOEV-DEOSSOPVSA-N
MW468.51 g/mol
LogP3.83
Rot. Bonds6

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31132723) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID31132723
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C28H24N2O5/c31-25(29-24-12-6-10-19-9-4-5-11-21(19)24)17-35-28(34)20-13-14-22-23(15-20)27(33)30(26(22)32)16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24H,6,10,12,16-17H2,(H,29,31)/t24-/m0/s1
InChIKeyOYRYYPCGAKUOEV-DEOSSOPVSA-N
XLogP3.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517134
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46642561
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511356
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375282
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513668
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 31132723) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OYRYYPCGAKUOEV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-25(29-24-12-6-10-19-9-4-5-11-21(19)24)17-35-28(34)20-13-14-22-23(15-20)27(33)30(26(22)32)16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24H,6,10,12,16-17H2,(H,29,31)/t24-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31132723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).