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

C27H28N2O7 — CID 127033561

IUPAC(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
SMILESCOc1cccc(CN2C(=O)C[C@@H](c3cc(OC)cc(OC)c3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)c1
InChIInChI=1S/C27H28N2O7/c1-34-21-6-4-5-17(11-21)16-28-25(31)15-24(19-12-22(35-2)14-23(13-19)36-3)27(29(32)33)26(28)18-7-9-20(30)10-8-18/h4-14,24,26-27,30H,15-16H2,1-3H3/t24-,26+,27-/m0/s1
InChIKeyZDJTWOWWTRTEFO-OIKPOIBNSA-N
MW492.53 g/mol
LogP4.32
Rot. Bonds8

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

(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one (PubChem CID 127033561) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
PubChem CID127033561
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
SMILESCOc1cccc(CN2C(=O)C[C@@H](c3cc(OC)cc(OC)c3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)c1
InChIInChI=1S/C27H28N2O7/c1-34-21-6-4-5-17(11-21)16-28-25(31)15-24(19-12-22(35-2)14-23(13-19)36-3)27(29(32)33)26(28)18-7-9-20(30)10-8-18/h4-14,24,26-27,30H,15-16H2,1-3H3/t24-,26+,27-/m0/s1
InChIKeyZDJTWOWWTRTEFO-OIKPOIBNSA-N
XLogP4.32
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
The IUPAC name of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one (CID 127033561) is (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one.
What is the SMILES notation for (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
The canonical SMILES for (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one is COc1cccc(CN2C(=O)C[C@@H](c3cc(OC)cc(OC)c3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)c1.
What is the InChIKey of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
The InChIKey is ZDJTWOWWTRTEFO-OIKPOIBNSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-34-21-6-4-5-17(11-21)16-28-25(31)15-24(19-12-22(35-2)14-23(13-19)36-3)27(29(32)33)26(28)18-7-9-20(30)10-8-18/h4-14,24,26-27,30H,15-16H2,1-3H3/t24-,26+,27-/m0/s1.
What are the key properties of (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?
(4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one has a molecular weight of 492.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-(3,5-dimethoxyphenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one is sourced from PubChem (CID 127033561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).