[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C25H34N4O6 — CID 87348221

IUPAC[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCN1C[C@@H](OC(=O)N2CCC[C@H]2CO)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H34N4O6/c1-27-15-20(35-25(33)29-11-5-8-19(29)16-30)14-21(23(31)26-34)22(27)24(32)28-12-9-18(10-13-28)17-6-3-2-4-7-17/h2-4,6-7,9,19-22,30,34H,5,8,10-16H2,1H3,(H,26,31)/t19-,20-,21-,22-/m0/s1
InChIKeyHPWGWMPAYOHKBM-CMOCDZPBSA-N
MW486.57 g/mol
LogP1.09
Rot. Bonds5

About [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 87348221) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID87348221
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCN1C[C@@H](OC(=O)N2CCC[C@H]2CO)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H34N4O6/c1-27-15-20(35-25(33)29-11-5-8-19(29)16-30)14-21(23(31)26-34)22(27)24(32)28-12-9-18(10-13-28)17-6-3-2-4-7-17/h2-4,6-7,9,19-22,30,34H,5,8,10-16H2,1H3,(H,26,31)/t19-,20-,21-,22-/m0/s1
InChIKeyHPWGWMPAYOHKBM-CMOCDZPBSA-N
XLogP1.09
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 87348221) is [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CN1C[C@@H](OC(=O)N2CCC[C@H]2CO)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HPWGWMPAYOHKBM-CMOCDZPBSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-27-15-20(35-25(33)29-11-5-8-19(29)16-30)14-21(23(31)26-34)22(27)24(32)28-12-9-18(10-13-28)17-6-3-2-4-7-17/h2-4,6-7,9,19-22,30,34H,5,8,10-16H2,1H3,(H,26,31)/t19-,20-,21-,22-/m0/s1.
What are the key properties of [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87348221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).