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

C26H26N2O5 — CID 127030825

IUPAC(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccc(C)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-17-3-7-19(8-4-17)23-15-24(30)27(16-18-5-13-22(33-2)14-6-18)25(26(23)28(31)32)20-9-11-21(29)12-10-20/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyVZQXXJMSQQJWLH-DMDYGQEQSA-N
MW446.50 g/mol
LogP4.61
Rot. Bonds6

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

(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one (PubChem CID 127030825) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one
PubChem CID127030825
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@H](c3ccc(C)cc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-17-3-7-19(8-4-17)23-15-24(30)27(16-18-5-13-22(33-2)14-6-18)25(26(23)28(31)32)20-9-11-21(29)12-10-20/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyVZQXXJMSQQJWLH-DMDYGQEQSA-N
XLogP4.61
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one (CID 127030825) is (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one is COc1ccc(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)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one?
The InChIKey is VZQXXJMSQQJWLH-DMDYGQEQSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17-3-7-19(8-4-17)23-15-24(30)27(16-18-5-13-22(33-2)14-6-18)25(26(23)28(31)32)20-9-11-21(29)12-10-20/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)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one?
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one has a molecular weight of 446.50 g/mol, XLogP of 4.61, 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]-4-(4-methylphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 127030825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).