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

C25H23ClN2O5 — CID 127030823

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

(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one (PubChem CID 127030823) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one.

Molecular Properties

• Compound Name: (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
• PubChem CID: 127030823
• Molecular Formula: C25H23ClN2O5
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.13
• IUPAC Name: (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
• SMILES: COc1cccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])C2c2ccc(O)cc2)c1
• InChI: InChI=1S/C25H23ClN2O5/c1-33-19-6-4-5-16(13-19)15-27-23(30)14-21(20-7-2-3-8-22(20)26)25(28(31)32)24(27)17-9-11-18(29)12-10-17/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24?,25-/m0/s1
• InChIKey: NTQQUPXMZXPEJP-BIYQJSDESA-N
• XLogP: 4.96
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?

The IUPAC name of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one (CID 127030823) is (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one.

What is the SMILES notation for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?

The canonical SMILES for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one is COc1cccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])C2c2ccc(O)cc2)c1.

What is the InChIKey of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?

The InChIKey is NTQQUPXMZXPEJP-BIYQJSDESA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-33-19-6-4-5-16(13-19)15-27-23(30)14-21(20-7-2-3-8-22(20)26)25(28(31)32)24(27)17-9-11-18(29)12-10-17/h2-13,21,24-25,29H,14-15H2,1H3/t21-,24?,25-/m0/s1.

What are the key properties of (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one?

(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one has a molecular weight of 466.92 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one is sourced from PubChem (CID 127030823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).