(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one

C26H26N2O6 — CID 127030826

IUPAC(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C26H26N2O6/c1-33-21-12-19(13-22(14-21)34-2)23-15-24(30)27(16-17-6-4-3-5-7-17)25(26(23)28(31)32)18-8-10-20(29)11-9-18/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyIZBGSSYNMRTYOF-DMDYGQEQSA-N
MW462.50 g/mol
LogP4.31
Rot. Bonds7

About (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one

(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one (PubChem CID 127030826) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
PubChem CID127030826
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C26H26N2O6/c1-33-21-12-19(13-22(14-21)34-2)23-15-24(30)27(16-17-6-4-3-5-7-17)25(26(23)28(31)32)18-8-10-20(29)11-9-18/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1
InChIKeyIZBGSSYNMRTYOF-DMDYGQEQSA-N
XLogP4.31
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one (CID 127030826) is (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one is COc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1.
What is the InChIKey of (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is IZBGSSYNMRTYOF-DMDYGQEQSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-33-21-12-19(13-22(14-21)34-2)23-15-24(30)27(16-17-6-4-3-5-7-17)25(26(23)28(31)32)18-8-10-20(29)11-9-18/h3-14,23,25-26,29H,15-16H2,1-2H3/t23-,25+,26-/m0/s1.
What are the key properties of (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
(4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 462.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-benzyl-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 127030826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).