[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate

C24H31N3O6 — CID 87348584

IUPAC[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate
SMILESO=C(NO)[C@H]1C[C@@H](OC(=O)N2CCOCC2)CC[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H31N3O6/c28-22(25-31)21-16-19(33-24(30)27-12-14-32-15-13-27)6-7-20(21)23(29)26-10-8-18(9-11-26)17-4-2-1-3-5-17/h1-5,8,19-21,31H,6-7,9-16H2,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeyJCNZASHPAHLPTF-ACRUOGEOSA-N
MW457.53 g/mol
LogP2.06
Rot. Bonds4

About [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate

[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate (PubChem CID 87348584) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate
PubChem CID87348584
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate
SMILESO=C(NO)[C@H]1C[C@@H](OC(=O)N2CCOCC2)CC[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H31N3O6/c28-22(25-31)21-16-19(33-24(30)27-12-14-32-15-13-27)6-7-20(21)23(29)26-10-8-18(9-11-26)17-4-2-1-3-5-17/h1-5,8,19-21,31H,6-7,9-16H2,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeyJCNZASHPAHLPTF-ACRUOGEOSA-N
XLogP2.06
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate?
The IUPAC name of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate (CID 87348584) is [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate.
What is the SMILES notation for [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate?
The canonical SMILES for [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate is O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCOCC2)CC[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate?
The InChIKey is JCNZASHPAHLPTF-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H31N3O6/c28-22(25-31)21-16-19(33-24(30)27-12-14-32-15-13-27)6-7-20(21)23(29)26-10-8-18(9-11-26)17-4-2-1-3-5-17/h1-5,8,19-21,31H,6-7,9-16H2,(H,25,28)/t19-,20-,21-/m0/s1.
What are the key properties of [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate?
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexyl] morpholine-4-carboxylate is sourced from PubChem (CID 87348584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).