[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate

C29H28N2O5 — CID 126225047

IUPAC[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H28N2O5/c32-25(17-36-28(35)21-2-1-3-24(13-21)31-26(33)8-9-27(31)34)30-23-6-4-22(5-7-23)29-14-18-10-19(15-29)12-20(11-18)16-29/h1-9,13,18-20H,10-12,14-17H2,(H,30,32)
InChIKeyLKVLOVXFXOIJMA-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.38
Rot. Bonds6

About [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate

[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 126225047) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID126225047
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H28N2O5/c32-25(17-36-28(35)21-2-1-3-24(13-21)31-26(33)8-9-27(31)34)30-23-6-4-22(5-7-23)29-14-18-10-19(15-29)12-20(11-18)16-29/h1-9,13,18-20H,10-12,14-17H2,(H,30,32)
InChIKeyLKVLOVXFXOIJMA-UHFFFAOYSA-N
XLogP4.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.38
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-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126230311
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98269717
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98269718
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 28630474
butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 126233451
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
2-[4-(1-adamantyl)phenoxy]-N-(3-hydroxyphenyl)acetamide
CID 24811214
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204444
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate (CID 126225047) is [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate is O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is LKVLOVXFXOIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-25(17-36-28(35)21-2-1-3-24(13-21)31-26(33)8-9-27(31)34)30-23-6-4-22(5-7-23)29-14-18-10-19(15-29)12-20(11-18)16-29/h1-9,13,18-20H,10-12,14-17H2,(H,30,32).
What are the key properties of [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate?
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 126225047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).