(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one

C25H24N2O5 — CID 127032375

IUPAC(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
SMILESCOc1cccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])C2c2ccc(O)cc2)c1
InChIInChI=1S/C25H24N2O5/c1-32-21-9-5-6-17(14-21)16-26-23(29)15-22(18-7-3-2-4-8-18)25(27(30)31)24(26)19-10-12-20(28)13-11-19/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24?,25-/m0/s1
InChIKeyITUONADLLZGHPF-HSPGVUBUSA-N
MW432.48 g/mol
LogP4.30
Rot. Bonds6

About (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one

(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one (PubChem CID 127032375) 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-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
PubChem CID127032375
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
SMILESCOc1cccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])C2c2ccc(O)cc2)c1
InChIInChI=1S/C25H24N2O5/c1-32-21-9-5-6-17(14-21)16-26-23(29)15-22(18-7-3-2-4-8-18)25(27(30)31)24(26)19-10-12-20(28)13-11-19/h2-14,22,24-25,28H,15-16H2,1H3/t22-,24?,25-/m0/s1
InChIKeyITUONADLLZGHPF-HSPGVUBUSA-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'}

Analyze (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
The IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one (CID 127032375) is (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one is COc1cccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])C2c2ccc(O)cc2)c1.
What is the InChIKey of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
The InChIKey is ITUONADLLZGHPF-HSPGVUBUSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-32-21-9-5-6-17(14-21)16-26-23(29)15-22(18-7-3-2-4-8-18)25(27(30)31)24(26)19-10-12-20(28)13-11-19/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-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one?
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-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-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one is sourced from PubChem (CID 127032375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).