ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium

C14H22N3O3+ — CID 54711894

IUPACethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium
SMILESCC[NH2+]CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C14H21N3O3/c1-2-15-7-8-16-13(19)11-12(18)9-5-3-4-6-10(9)17-14(11)20/h15H,2-8H2,1H3,(H,16,19)(H2,17,18,20)/p+1
InChIKeyNVXJSLFNYOPVPX-UHFFFAOYSA-O
MW280.35 g/mol
LogP-0.73
Rot. Bonds5

About ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium

ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium (PubChem CID 54711894) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Nameethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium
PubChem CID54711894
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Nameethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium
SMILESCC[NH2+]CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C14H21N3O3/c1-2-15-7-8-16-13(19)11-12(18)9-5-3-4-6-10(9)17-14(11)20/h15H,2-8H2,1H3,(H,16,19)(H2,17,18,20)/p+1
InChIKeyNVXJSLFNYOPVPX-UHFFFAOYSA-O
XLogP-0.73
TPSA98.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium?
The IUPAC name of ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium (CID 54711894) is ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium?
The canonical SMILES for ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium is CC[NH2+]CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2.
What is the InChIKey of ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium?
The InChIKey is NVXJSLFNYOPVPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O3/c1-2-15-7-8-16-13(19)11-12(18)9-5-3-4-6-10(9)17-14(11)20/h15H,2-8H2,1H3,(H,16,19)(H2,17,18,20)/p+1.
What are the key properties of ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium?
ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium has a molecular weight of 280.35 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[(4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 54711894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).