(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one

C25H23ClN2O5 — CID 127033852

IUPAC(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(C2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Cl)CC(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C25H23ClN2O5/c1-33-22-13-17(11-12-21(22)29)24-25(28(31)32)19(18-9-5-6-10-20(18)26)14-23(30)27(24)15-16-7-3-2-4-8-16/h2-13,19,24-25,29H,14-15H2,1H3/t19-,24?,25-/m0/s1
InChIKeyBKHMBJSXCAEUAY-GVFCDGLHSA-N
MW466.92 g/mol
LogP4.96
Rot. Bonds6

About (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one

(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 127033852) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one
PubChem CID127033852
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(C2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Cl)CC(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C25H23ClN2O5/c1-33-22-13-17(11-12-21(22)29)24-25(28(31)32)19(18-9-5-6-10-20(18)26)14-23(30)27(24)15-16-7-3-2-4-8-16/h2-13,19,24-25,29H,14-15H2,1H3/t19-,24?,25-/m0/s1
InChIKeyBKHMBJSXCAEUAY-GVFCDGLHSA-N
XLogP4.96
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one (CID 127033852) is (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one is COc1cc(C2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Cl)CC(=O)N2Cc2ccccc2)ccc1O.
What is the InChIKey of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is BKHMBJSXCAEUAY-GVFCDGLHSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-33-22-13-17(11-12-21(22)29)24-25(28(31)32)19(18-9-5-6-10-20(18)26)14-23(30)27(24)15-16-7-3-2-4-8-16/h2-13,19,24-25,29H,14-15H2,1H3/t19-,24?,25-/m0/s1.
What are the key properties of (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one?
(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 466.92 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 127033852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).