4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate

C25H36N4O5 — CID 87999269

IUPAC4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate
SMILESC[N+]1([C@@H]2CC[C@H](C(=O)N3CCC(c4ccccc4)CC3)[C@@H](C(=O)NO)C2)CCN(C(=O)[O-])CC1
InChIInChI=1S/C25H36N4O5/c1-29(15-13-28(14-16-29)25(32)33)20-7-8-21(22(17-20)23(30)26-34)24(31)27-11-9-19(10-12-27)18-5-3-2-4-6-18/h2-6,19-22H,7-17H2,1H3,(H2-,26,30,32,33,34)/t20-,21+,22+/m1/s1
InChIKeyNHLNSTBTRUXSHZ-FSSWDIPSSA-N
MW472.59 g/mol
LogP0.79
Rot. Bonds4

About 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate

4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate (PubChem CID 87999269) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Name4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate
PubChem CID87999269
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate
SMILESC[N+]1([C@@H]2CC[C@H](C(=O)N3CCC(c4ccccc4)CC3)[C@@H](C(=O)NO)C2)CCN(C(=O)[O-])CC1
InChIInChI=1S/C25H36N4O5/c1-29(15-13-28(14-16-29)25(32)33)20-7-8-21(22(17-20)23(30)26-34)24(31)27-11-9-19(10-12-27)18-5-3-2-4-6-18/h2-6,19-22H,7-17H2,1H3,(H2-,26,30,32,33,34)/t20-,21+,22+/m1/s1
InChIKeyNHLNSTBTRUXSHZ-FSSWDIPSSA-N
XLogP0.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylic acid
CID 87999270
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]carbamic acid
CID 90884756
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348582
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-propan-2-ylcarbamic acid
CID 91597305
(1S,2S,5R)-N-hydroxy-5-(methanesulfonamido)-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 87349129
(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
(6S)-N-hydroxy-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234865
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
CID 87870438
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl] pyrrolidine-1-carboxylate
CID 87869915
oxolan-3-yl N-[3-(hydroxycarbamoyl)-4-(3-phenylpyrrolidine-1-carbonyl)cyclohexyl]-N-methylcarbamate
CID 72798589
(2S,3S,5S)-N-hydroxy-1-methyl-2-(4-phenylpiperidine-1-carbonyl)-5-pyridin-2-yloxypiperidine-3-carboxamide
CID 87348918

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate?
The IUPAC name of 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate (CID 87999269) is 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate is C[N+]1([C@@H]2CC[C@H](C(=O)N3CCC(c4ccccc4)CC3)[C@@H](C(=O)NO)C2)CCN(C(=O)[O-])CC1.
What is the InChIKey of 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate?
The InChIKey is NHLNSTBTRUXSHZ-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-29(15-13-28(14-16-29)25(32)33)20-7-8-21(22(17-20)23(30)26-34)24(31)27-11-9-19(10-12-27)18-5-3-2-4-6-18/h2-6,19-22H,7-17H2,1H3,(H2-,26,30,32,33,34)/t20-,21+,22+/m1/s1.
What are the key properties of 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate?
4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]-4-methylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 87999269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).