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

C28H30N2O8 — CID 127033562

IUPAC(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccc(OC)c(OC)c3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O8/c1-35-21-12-19(13-22(14-21)36-2)23-15-26(32)29(16-17-5-10-24(37-3)25(11-17)38-4)27(28(23)30(33)34)18-6-8-20(31)9-7-18/h5-14,23,27-28,31H,15-16H2,1-4H3/t23-,27+,28-/m0/s1
InChIKeyYCDSCLLVUDJDLV-LBNPDIFZSA-N
MW522.55 g/mol
LogP4.33
Rot. Bonds9

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

(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one (PubChem CID 127033562) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
PubChem CID127033562
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccc(OC)c(OC)c3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O8/c1-35-21-12-19(13-22(14-21)36-2)23-15-26(32)29(16-17-5-10-24(37-3)25(11-17)38-4)27(28(23)30(33)34)18-6-8-20(31)9-7-18/h5-14,23,27-28,31H,15-16H2,1-4H3/t23-,27+,28-/m0/s1
InChIKeyYCDSCLLVUDJDLV-LBNPDIFZSA-N
XLogP4.33
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-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

Related Compounds

5-Nitro-6-(2,3,4-trimethoxyphenyl)piperidin-2-one
CID 2894730
3,3-Diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 10099069
5-Nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 2731609
6,6-Bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]hexan-1-one
CID 46880087
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127033561
1-[4-[(4-Hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10459835
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 166634943
(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one (CID 127033562) is (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one is COc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccc(OC)c(OC)c3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1.
What is the InChIKey of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is YCDSCLLVUDJDLV-LBNPDIFZSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-35-21-12-19(13-22(14-21)36-2)23-15-26(32)29(16-17-5-10-24(37-3)25(11-17)38-4)27(28(23)30(33)34)18-6-8-20(31)9-7-18/h5-14,23,27-28,31H,15-16H2,1-4H3/t23-,27+,28-/m0/s1.
What are the key properties of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one?
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 522.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 127033562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).