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

C25H23ClN2O5 — CID 127032681

IUPAC(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-33-19-12-6-16(7-13-19)15-27-23(30)14-21(20-4-2-3-5-22(20)26)25(28(31)32)24(27)17-8-10-18(29)11-9-17/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24+,25-/m0/s1
InChIKeyCTXKOFYCZRLTPB-GPUOULLFSA-N
MW466.92 g/mol
LogP4.96
Rot. Bonds6

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

(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one (PubChem CID 127032681) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one
PubChem CID127032681
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-33-19-12-6-16(7-13-19)15-27-23(30)14-21(20-4-2-3-5-22(20)26)25(28(31)32)24(27)17-8-10-18(29)11-9-17/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24+,25-/m0/s1
InChIKeyCTXKOFYCZRLTPB-GPUOULLFSA-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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Related Compounds

methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate
CID 127032346
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127033561
(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
(4S,5S,6R)-1-benzyl-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
CID 127032347
(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
(4S,5S,6R)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitro-4-phenylpiperidin-2-one
CID 127032376

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one (CID 127032681) is (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one is COc1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
The InChIKey is CTXKOFYCZRLTPB-GPUOULLFSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-33-19-12-6-16(7-13-19)15-27-23(30)14-21(20-4-2-3-5-22(20)26)25(28(31)32)24(27)17-8-10-18(29)11-9-17/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24+,25-/m0/s1.
What are the key properties of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-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)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one is sourced from PubChem (CID 127032681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).