[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium

C22H31N4O2+ — CID 177022420

IUPAC[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium
SMILESCCc1cc2ccc(CN3CCN([N+](=O)C4CCC[C@@H]4C)CC3)cc2[nH]c1=O
InChIInChI=1S/C22H30N4O2/c1-3-18-14-19-8-7-17(13-20(19)23-22(18)27)15-24-9-11-25(12-10-24)26(28)21-6-4-5-16(21)2/h7-8,13-14,16,21H,3-6,9-12,15H2,1-2H3/p+1/t16-,21?/m0/s1
InChIKeyGHKSPUINDXRKTK-BJQOMGFOSA-O
MW383.52 g/mol
LogP3.09
Rot. Bonds5

About [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium

[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium (PubChem CID 177022420) has the molecular formula C22H31N4O2+ and a molecular weight of 383.52 g/mol. Its IUPAC name is [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium.

Molecular Properties

Compound Name[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium
PubChem CID177022420
Molecular FormulaC22H31N4O2+
Molecular Weight383.52 g/mol
Exact Mass383.24
IUPAC Name[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium
SMILESCCc1cc2ccc(CN3CCN([N+](=O)C4CCC[C@@H]4C)CC3)cc2[nH]c1=O
InChIInChI=1S/C22H30N4O2/c1-3-18-14-19-8-7-17(13-20(19)23-22(18)27)15-24-9-11-25(12-10-24)26(28)21-6-4-5-16(21)2/h7-8,13-14,16,21H,3-6,9-12,15H2,1-2H3/p+1/t16-,21?/m0/s1
InChIKeyGHKSPUINDXRKTK-BJQOMGFOSA-O
XLogP3.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-7-(piperazin-1-ylmethyl)-1H-quinolin-2-one
CID 70269014
3-ethyl-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 59474843
7-[[2-(2,4-difluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-ethyl-1H-quinolin-2-one
CID 171444994
3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1H-quinolin-2-one
CID 119136081
3-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 110363209
7-chloro-3-[[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95197872
7-methoxy-3-[[[(1S,2S)-2-methylcyclohexyl]amino]methyl]-1H-quinolin-2-one
CID 864655
3-ethyl-2-oxo-1H-quinoline-7-carboxylic acid
CID 59474824
7-ethyl-3-hexyl-1H-quinolin-2-one
CID 70425300
3-[[2-(methoxymethyl)piperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 56721682
3-[[(2R)-2-(methoxymethyl)piperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 95228469
1-[(4-ethylphenyl)methyl]-4-(2-methylcyclohexyl)piperazine
CID 5138395

Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium?
The IUPAC name of [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium (CID 177022420) is [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium.
What is the SMILES notation for [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium?
The canonical SMILES for [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium is CCc1cc2ccc(CN3CCN([N+](=O)C4CCC[C@@H]4C)CC3)cc2[nH]c1=O.
What is the InChIKey of [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium?
The InChIKey is GHKSPUINDXRKTK-BJQOMGFOSA-O. The full InChI is InChI=1S/C22H30N4O2/c1-3-18-14-19-8-7-17(13-20(19)23-22(18)27)15-24-9-11-25(12-10-24)26(28)21-6-4-5-16(21)2/h7-8,13-14,16,21H,3-6,9-12,15H2,1-2H3/p+1/t16-,21?/m0/s1.
What are the key properties of [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium?
[4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium has a molecular weight of 383.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-[(2S)-2-methylcyclopentyl]-oxoazanium is sourced from PubChem (CID 177022420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).