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

C26H26N2O4 — CID 127030824

IUPAC(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
SMILESCc1ccc(CN2C(=O)C[C@@H](c3ccc(C)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-17-3-7-19(8-4-17)16-27-24(30)15-23(20-9-5-18(2)6-10-20)26(28(31)32)25(27)21-11-13-22(29)14-12-21/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyMKDXROLHRRLNDO-DMDYGQEQSA-N
MW430.50 g/mol
LogP4.91
Rot. Bonds5

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

(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one (PubChem CID 127030824) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
PubChem CID127030824
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
SMILESCc1ccc(CN2C(=O)C[C@@H](c3ccc(C)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-17-3-7-19(8-4-17)16-27-24(30)15-23(20-9-5-18(2)6-10-20)26(28(31)32)25(27)21-11-13-22(29)14-12-21/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyMKDXROLHRRLNDO-DMDYGQEQSA-N
XLogP4.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.91
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
3-[4-(4-Hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]piperidin-2-one
CID 118207401
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)-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-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)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one (CID 127030824) is (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one is Cc1ccc(CN2C(=O)C[C@@H](c3ccc(C)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?
The InChIKey is MKDXROLHRRLNDO-DMDYGQEQSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-17-3-7-19(8-4-17)16-27-24(30)15-23(20-9-5-18(2)6-10-20)26(28(31)32)25(27)21-11-13-22(29)14-12-21/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1.
What are the key properties of (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one?
(4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one has a molecular weight of 430.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-6-(4-hydroxyphenyl)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one is sourced from PubChem (CID 127030824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).