[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C23H26N2O3 — CID 16607756

IUPAC[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(NC(=O)COC(=O)/C=C/c1cccc2cccnc12)C1CC2CCC1C2
InChIInChI=1S/C23H26N2O3/c1-15(20-13-16-7-8-19(20)12-16)25-21(26)14-28-22(27)10-9-18-5-2-4-17-6-3-11-24-23(17)18/h2-6,9-11,15-16,19-20H,7-8,12-14H2,1H3,(H,25,26)/b10-9+
InChIKeyMGGHMCGLPFROOL-MDZDMXLPSA-N
MW378.47 g/mol
LogP3.73
Rot. Bonds6

About [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607756) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607756
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(NC(=O)COC(=O)/C=C/c1cccc2cccnc12)C1CC2CCC1C2
InChIInChI=1S/C23H26N2O3/c1-15(20-13-16-7-8-19(20)12-16)25-21(26)14-28-22(27)10-9-18-5-2-4-17-6-3-11-24-23(17)18/h2-6,9-11,15-16,19-20H,7-8,12-14H2,1H3,(H,25,26)/b10-9+
InChIKeyMGGHMCGLPFROOL-MDZDMXLPSA-N
XLogP3.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607756) is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is CC(NC(=O)COC(=O)/C=C/c1cccc2cccnc12)C1CC2CCC1C2.
What is the InChIKey of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is MGGHMCGLPFROOL-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(20-13-16-7-8-19(20)12-16)25-21(26)14-28-22(27)10-9-18-5-2-4-17-6-3-11-24-23(17)18/h2-6,9-11,15-16,19-20H,7-8,12-14H2,1H3,(H,25,26)/b10-9+.
What are the key properties of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).