ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate

C20H21N3O3 — CID 564052

IUPACethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c(C#N)c(=O)n2c1CCCC2
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)17-16-10-6-7-11-23(16)19(24)15(12-21)18(17)22-13-14-8-4-3-5-9-14/h3-5,8-9,22H,2,6-7,10-11,13H2,1H3
InChIKeyLHAFABSOWJNLGG-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate

ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate (PubChem CID 564052) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
PubChem CID564052
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c(C#N)c(=O)n2c1CCCC2
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)17-16-10-6-7-11-23(16)19(24)15(12-21)18(17)22-13-14-8-4-3-5-9-14/h3-5,8-9,22H,2,6-7,10-11,13H2,1H3
InChIKeyLHAFABSOWJNLGG-UHFFFAOYSA-N
XLogP2.85
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate (CID 564052) is ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate is CCOC(=O)c1c(NCc2ccccc2)c(C#N)c(=O)n2c1CCCC2.
What is the InChIKey of ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The InChIKey is LHAFABSOWJNLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-26-20(25)17-16-10-6-7-11-23(16)19(24)15(12-21)18(17)22-13-14-8-4-3-5-9-14/h3-5,8-9,22H,2,6-7,10-11,13H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-3-cyano-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate is sourced from PubChem (CID 564052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).