ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate

C23H24ClN3O3 — CID 50776647

IUPACethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCCc3ccccc32)c2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C23H24ClN3O3/c1-2-30-23(29)19-21(16-9-5-10-17(24)20(16)26-22(19)28)25-12-14-27-13-6-8-15-7-3-4-11-18(15)27/h3-5,7,9-11H,2,6,8,12-14H2,1H3,(H2,25,26,28)
InChIKeyWDAQAJSWWSDKPJ-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.22
Rot. Bonds6

About ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate

ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 50776647) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
PubChem CID50776647
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Nameethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCCc3ccccc32)c2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C23H24ClN3O3/c1-2-30-23(29)19-21(16-9-5-10-17(24)20(16)26-22(19)28)25-12-14-27-13-6-8-15-7-3-4-11-18(15)27/h3-5,7,9-11H,2,6,8,12-14H2,1H3,(H2,25,26,28)
InChIKeyWDAQAJSWWSDKPJ-UHFFFAOYSA-N
XLogP4.22
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate (CID 50776647) is ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(NCCN2CCCc3ccccc32)c2cccc(Cl)c2[nH]c1=O.
What is the InChIKey of ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is WDAQAJSWWSDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-2-30-23(29)19-21(16-9-5-10-17(24)20(16)26-22(19)28)25-12-14-27-13-6-8-15-7-3-4-11-18(15)27/h3-5,7,9-11H,2,6,8,12-14H2,1H3,(H2,25,26,28).
What are the key properties of ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate?
ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 425.92 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 50776647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).