(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one

C25H24N2O5 — CID 127032374

IUPAC(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H24N2O5/c1-32-21-13-7-17(8-14-21)16-26-23(29)15-22(18-5-3-2-4-6-18)25(27(30)31)24(26)19-9-11-20(28)12-10-19/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24+,25-/m0/s1
InChIKeyUOQLFHXBRIBCKM-CAOCKLPOSA-N
MW432.48 g/mol
LogP4.30
Rot. Bonds6

About (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one

(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one (PubChem CID 127032374) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
PubChem CID127032374
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H24N2O5/c1-32-21-13-7-17(8-14-21)16-26-23(29)15-22(18-5-3-2-4-6-18)25(27(30)31)24(26)19-9-11-20(28)12-10-19/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24+,25-/m0/s1
InChIKeyUOQLFHXBRIBCKM-CAOCKLPOSA-N
XLogP4.30
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.30
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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Related Compounds

6-(4-Methoxyphenyl)-5-nitropiperidin-2-one
CID 3158364
1-[4-[Bis(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10369420
1-[4-[(4-Methoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10458304
5-Nitro-6-(4-propoxyphenyl)piperidin-2-one
CID 2927323
6-(4-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 2936991
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127033561
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
CID 127033562
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
The IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one (CID 127032374) is (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one is COc1ccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
The InChIKey is UOQLFHXBRIBCKM-CAOCKLPOSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-32-21-13-7-17(8-14-21)16-26-23(29)15-22(18-5-3-2-4-6-18)25(27(30)31)24(26)19-9-11-20(28)12-10-19/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24+,25-/m0/s1.
What are the key properties of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one has a molecular weight of 432.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one is sourced from PubChem (CID 127032374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).