[1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate

C28H35N3O6 — CID 11762948

IUPAC[1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate
SMILESCCc1cc(C(=O)N2CCC([NH+](C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2.O=C([O-])C(=O)O
InChIInChI=1S/C26H33N3O2.C2H2O4/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19;3-1(4)2(5)6/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30);(H,3,4)(H,5,6)
InChIKeyOXABMEQKSPSCTD-UHFFFAOYSA-N
MW509.60 g/mol
LogP0.32
Rot. Bonds6

About [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate

[1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate (PubChem CID 11762948) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate
PubChem CID11762948
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name[1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate
SMILESCCc1cc(C(=O)N2CCC([NH+](C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2.O=C([O-])C(=O)O
InChIInChI=1S/C26H33N3O2.C2H2O4/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19;3-1(4)2(5)6/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30);(H,3,4)(H,5,6)
InChIKeyOXABMEQKSPSCTD-UHFFFAOYSA-N
XLogP0.32
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-(7-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium chloride
CID 11134278
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
2-[1-(7-oxo-6,8-dihydro-5H-1,8-naphthyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 166296162
6-[4-[methyl(2-phenoxyethyl)amino]piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 70047920
6-[4-(4-ethylbenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 15789043
(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 70092681
(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone
CID 70766957
6-(4-butanoylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110800015
6-(4-benzylpiperidine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 110384292
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
(3-bromo-5-fluorophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55706709
3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888

Frequently Asked Questions

What is the IUPAC name of [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate (CID 11762948) is [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate is CCc1cc(C(=O)N2CCC([NH+](C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2.O=C([O-])C(=O)O.
What is the InChIKey of [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate?
The InChIKey is OXABMEQKSPSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.C2H2O4/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19;3-1(4)2(5)6/h4-8,17-18,23H,3,9-16H2,1-2H3,(H,27,30);(H,3,4)(H,5,6).
What are the key properties of [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate?
[1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate has a molecular weight of 509.60 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperidin-4-yl]-methyl-(2-phenylethyl)azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 11762948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).