[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

C25H29N3O3 — CID 6306555

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESCC(NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N3O3/c1-16(25-11-17-8-18(12-25)10-19(9-17)13-25)27-23(29)15-31-24(30)7-6-20-14-26-21-4-2-3-5-22(21)28-20/h2-7,14,16-19H,8-13,15H2,1H3,(H,27,29)/b7-6+
InChIKeyHSBZNCSXAXWMRE-VOTSOKGWSA-N
MW419.53 g/mol
LogP3.91
Rot. Bonds6

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (PubChem CID 6306555) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
PubChem CID6306555
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESCC(NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N3O3/c1-16(25-11-17-8-18(12-25)10-19(9-17)13-25)27-23(29)15-31-24(30)7-6-20-14-26-21-4-2-3-5-22(21)28-20/h2-7,14,16-19H,8-13,15H2,1H3,(H,27,29)/b7-6+
InChIKeyHSBZNCSXAXWMRE-VOTSOKGWSA-N
XLogP3.91
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 6211917
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767174
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 16544368
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991478
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2552575
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2508704

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (CID 6306555) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is CC(NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The InChIKey is HSBZNCSXAXWMRE-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(25-11-17-8-18(12-25)10-19(9-17)13-25)27-23(29)15-31-24(30)7-6-20-14-26-21-4-2-3-5-22(21)28-20/h2-7,14,16-19H,8-13,15H2,1H3,(H,27,29)/b7-6+.
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate has a molecular weight of 419.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is sourced from PubChem (CID 6306555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).