(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one

C25H24N2O4 — CID 127030811

IUPAC(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one
SMILESCc1ccc([C@@H]2CC(=O)N(Cc3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C25H24N2O4/c1-17-7-9-19(10-8-17)22-15-23(29)26(16-18-5-3-2-4-6-18)24(25(22)27(30)31)20-11-13-21(28)14-12-20/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24+,25-/m0/s1
InChIKeyRXZJDJCHFCAUHX-CAOCKLPOSA-N
MW416.48 g/mol
LogP4.60
Rot. Bonds5

About (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one

(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one (PubChem CID 127030811) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one
PubChem CID127030811
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one
SMILESCc1ccc([C@@H]2CC(=O)N(Cc3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C25H24N2O4/c1-17-7-9-19(10-8-17)22-15-23(29)26(16-18-5-3-2-4-6-18)24(25(22)27(30)31)20-11-13-21(28)14-12-20/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24+,25-/m0/s1
InChIKeyRXZJDJCHFCAUHX-CAOCKLPOSA-N
XLogP4.60
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one (CID 127030811) is (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one is Cc1ccc([C@@H]2CC(=O)N(Cc3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one?
The InChIKey is RXZJDJCHFCAUHX-CAOCKLPOSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-7-9-19(10-8-17)22-15-23(29)26(16-18-5-3-2-4-6-18)24(25(22)27(30)31)20-11-13-21(28)14-12-20/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24+,25-/m0/s1.
What are the key properties of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one?
(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one has a molecular weight of 416.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 127030811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).