ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate

C17H22N2O3 — CID 658249

IUPACethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate
SMILESCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12
InChIInChI=1S/C17H22N2O3/c1-3-5-8-11-18-15-12-9-6-7-10-13(12)19-16(20)14(15)17(21)22-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,18,19,20)
InChIKeyXITVGQBYHGMAKT-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate

ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate (PubChem CID 658249) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate
PubChem CID658249
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate
SMILESCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12
InChIInChI=1S/C17H22N2O3/c1-3-5-8-11-18-15-12-9-6-7-10-13(12)19-16(20)14(15)17(21)22-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,18,19,20)
InChIKeyXITVGQBYHGMAKT-UHFFFAOYSA-N
XLogP3.31
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate (CID 658249) is ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate is CCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate?
The InChIKey is XITVGQBYHGMAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-5-8-11-18-15-12-9-6-7-10-13(12)19-16(20)14(15)17(21)22-4-2/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate?
ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-(pentylamino)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 658249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).