2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone

C27H51N5O3+2 — CID 163141590

IUPAC2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESCOC1CCC(C2CC(C[C@@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(C4CCCC[NH2+]4)CC3)NO2)CC1
InChIInChI=1S/C27H49N5O3/c1-34-24-7-5-20(6-8-24)25-18-23(30-35-25)16-22-19-28-11-9-21(22)17-27(33)32-14-12-31(13-15-32)26-4-2-3-10-29-26/h20-26,28-30H,2-19H2,1H3/p+2/t20?,21-,22+,23?,24?,25?,26?/m0/s1
InChIKeyFZMJLYIAEUIZLG-BINJZGTISA-P
MW493.74 g/mol
LogP0.05
Rot. Bonds7

About 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone

2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone (PubChem CID 163141590) has the molecular formula C27H51N5O3+2 and a molecular weight of 493.74 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone
PubChem CID163141590
Molecular FormulaC27H51N5O3+2
Molecular Weight493.74 g/mol
Exact Mass493.40
IUPAC Name2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESCOC1CCC(C2CC(C[C@@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(C4CCCC[NH2+]4)CC3)NO2)CC1
InChIInChI=1S/C27H49N5O3/c1-34-24-7-5-20(6-8-24)25-18-23(30-35-25)16-22-19-28-11-9-21(22)17-27(33)32-14-12-31(13-15-32)26-4-2-3-10-29-26/h20-26,28-30H,2-19H2,1H3/p+2/t20?,21-,22+,23?,24?,25?,26?/m0/s1
InChIKeyFZMJLYIAEUIZLG-BINJZGTISA-P
XLogP0.05
TPSA87.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

6-[(4-methoxycyclohexyl)methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
CID 163143437
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 163132593
2-[(3S,4S)-3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
CID 163164565
2-[3-[[5-(cyclohexylsulfanylmethyl)-1,2-oxazolidin-3-yl]methyl]piperidin-4-yl]-1-(4-piperidin-2-ylpiperazin-1-yl)ethanone
CID 163164563
1-(4-methoxypiperidin-1-yl)-2-piperidin-3-ylethanone
CID 62690713
(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
CID 162801296
(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)pentan-1-one
CID 162889985
6-[[5-(hydroxymethyl)oxolan-2-yl]methyl]-1-methyl-2-[3-oxo-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)propyl]-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-5-one
CID 163132477
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
2-(2-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62994159
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-(cyclopropylmethylamino)-1-(4-methoxypiperidin-1-yl)ethanone;hydrochloride
CID 119697100

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone (CID 163141590) is 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone is COC1CCC(C2CC(C[C@@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(C4CCCC[NH2+]4)CC3)NO2)CC1.
What is the InChIKey of 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone?
The InChIKey is FZMJLYIAEUIZLG-BINJZGTISA-P. The full InChI is InChI=1S/C27H49N5O3/c1-34-24-7-5-20(6-8-24)25-18-23(30-35-25)16-22-19-28-11-9-21(22)17-27(33)32-14-12-31(13-15-32)26-4-2-3-10-29-26/h20-26,28-30H,2-19H2,1H3/p+2/t20?,21-,22+,23?,24?,25?,26?/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone?
2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone has a molecular weight of 493.74 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 163141590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).