[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate

C21H24N2O3 — CID 3533006

IUPAC[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2ccccc2n1)C1CC2CCC1C2
InChIInChI=1S/C21H24N2O3/c1-13(17-11-14-6-7-16(17)10-14)22-20(24)12-26-21(25)19-9-8-15-4-2-3-5-18(15)23-19/h2-5,8-9,13-14,16-17H,6-7,10-12H2,1H3,(H,22,24)
InChIKeyNMAMANILFJYJBL-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.33
Rot. Bonds5

About [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 3533006) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID3533006
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2ccccc2n1)C1CC2CCC1C2
InChIInChI=1S/C21H24N2O3/c1-13(17-11-14-6-7-16(17)10-14)22-20(24)12-26-21(25)19-9-8-15-4-2-3-5-18(15)23-19/h2-5,8-9,13-14,16-17H,6-7,10-12H2,1H3,(H,22,24)
InChIKeyNMAMANILFJYJBL-UHFFFAOYSA-N
XLogP3.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate (CID 3533006) is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate is CC(NC(=O)COC(=O)c1ccc2ccccc2n1)C1CC2CCC1C2.
What is the InChIKey of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is NMAMANILFJYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(17-11-14-6-7-16(17)10-14)22-20(24)12-26-21(25)19-9-8-15-4-2-3-5-18(15)23-19/h2-5,8-9,13-14,16-17H,6-7,10-12H2,1H3,(H,22,24).
What are the key properties of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.33, 5 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] quinoline-2-carboxylate is sourced from PubChem (CID 3533006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).