(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one

C24H22N2O4 — CID 127032347

IUPAC(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
SMILESO=C1C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H22N2O4/c27-20-13-11-19(12-14-20)23-24(26(29)30)21(18-9-5-2-6-10-18)15-22(28)25(23)16-17-7-3-1-4-8-17/h1-14,21,23-24,27H,15-16H2/t21-,23+,24-/m0/s1
InChIKeyYFFVUQSIJRYKLB-QTJGBDASSA-N
MW402.45 g/mol
LogP4.29
Rot. Bonds5

About (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one

(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one (PubChem CID 127032347) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
PubChem CID127032347
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
SMILESO=C1C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccccc1
InChIInChI=1S/C24H22N2O4/c27-20-13-11-19(12-14-20)23-24(26(29)30)21(18-9-5-2-6-10-18)15-22(28)25(23)16-17-7-3-1-4-8-17/h1-14,21,23-24,27H,15-16H2/t21-,23+,24-/m0/s1
InChIKeyYFFVUQSIJRYKLB-QTJGBDASSA-N
XLogP4.29
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.29
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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Related Compounds

(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127033561
1-Benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]piperidin-2-one
CID 118207511
3-(4-hydroxyphenyl)-N-[2-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-1-phenylethyl]-N-methylpropanamide
CID 44365451
(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-5-nitropiperidin-2-one
CID 127030811
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127030823
(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
CID 127030824
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one
CID 127030825
(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
CID 127030826
methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate
CID 127032345
(4S,5S,6R)-1-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
CID 127032348
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127032374
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127032375

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
The IUPAC name of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one (CID 127032347) is (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one is O=C1C[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccccc1.
What is the InChIKey of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
The InChIKey is YFFVUQSIJRYKLB-QTJGBDASSA-N. The full InChI is InChI=1S/C24H22N2O4/c27-20-13-11-19(12-14-20)23-24(26(29)30)21(18-9-5-2-6-10-18)15-22(28)25(23)16-17-7-3-1-4-8-17/h1-14,21,23-24,27H,15-16H2/t21-,23+,24-/m0/s1.
What are the key properties of (4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one?
(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one has a molecular weight of 402.45 g/mol, XLogP of 4.29, 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)-5-nitro-4-phenylpiperidin-2-one is sourced from PubChem (CID 127032347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).