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

C26H36N4O5 — CID 87349142

IUPAC[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-1-carboxylate
SMILESCN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C26H36N4O5/c1-28-18-21(35-26(33)30-13-7-2-3-8-14-30)17-22(24(31)27-34)23(28)25(32)29-15-11-20(12-16-29)19-9-5-4-6-10-19/h4-6,9-11,21-23,34H,2-3,7-8,12-18H2,1H3,(H,27,31)/t21-,22-,23-/m0/s1
InChIKeyARBXATJAGAKEBB-VABKMULXSA-N
MW484.60 g/mol
LogP2.51
Rot. Bonds4

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

[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-1-carboxylate (PubChem CID 87349142) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 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] azepane-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] azepane-1-carboxylate
PubChem CID87349142
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Name[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-1-carboxylate
SMILESCN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C26H36N4O5/c1-28-18-21(35-26(33)30-13-7-2-3-8-14-30)17-22(24(31)27-34)23(28)25(32)29-15-11-20(12-16-29)19-9-5-4-6-10-19/h4-6,9-11,21-23,34H,2-3,7-8,12-18H2,1H3,(H,27,31)/t21-,22-,23-/m0/s1
InChIKeyARBXATJAGAKEBB-VABKMULXSA-N
XLogP2.51
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.51
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 [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-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] azepane-1-carboxylate (CID 87349142) is [(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-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] azepane-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] azepane-1-carboxylate is CN1C[C@@H](OC(=O)N2CCCCCC2)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] azepane-1-carboxylate?
The InChIKey is ARBXATJAGAKEBB-VABKMULXSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-28-18-21(35-26(33)30-13-7-2-3-8-14-30)17-22(24(31)27-34)23(28)25(32)29-15-11-20(12-16-29)19-9-5-4-6-10-19/h4-6,9-11,21-23,34H,2-3,7-8,12-18H2,1H3,(H,27,31)/t21-,22-,23-/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] azepane-1-carboxylate?
[(3S,5S,6S)-5-(hydroxycarbamoyl)-1-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azepane-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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] azepane-1-carboxylate is sourced from PubChem (CID 87349142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).