[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C26H33NO6 — CID 5152253

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCC(NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33NO6/c1-16(26-12-17-8-18(13-26)10-19(9-17)14-26)27-24(29)15-33-25(30)5-3-21(28)20-2-4-22-23(11-20)32-7-6-31-22/h2,4,11,16-19H,3,5-10,12-15H2,1H3,(H,27,29)
InChIKeyKJSIQFKVIDVSHL-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.68
Rot. Bonds8

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 5152253) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID5152253
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCC(NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33NO6/c1-16(26-12-17-8-18(13-26)10-19(9-17)14-26)27-24(29)15-33-25(30)5-3-21(28)20-2-4-22-23(11-20)32-7-6-31-22/h2,4,11,16-19H,3,5-10,12-15H2,1H3,(H,27,29)
InChIKeyKJSIQFKVIDVSHL-UHFFFAOYSA-N
XLogP3.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 25345351
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976587
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892477
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 55305037
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534676
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
CID 95767085
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 5152253) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is CC(NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is KJSIQFKVIDVSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-16(26-12-17-8-18(13-26)10-19(9-17)14-26)27-24(29)15-33-25(30)5-3-21(28)20-2-4-22-23(11-20)32-7-6-31-22/h2,4,11,16-19H,3,5-10,12-15H2,1H3,(H,27,29).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 455.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 5152253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).