(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione

C28H37N3O2 — CID 45281050

IUPAC(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H37N3O2/c1-21(2)18-26-19-29-27(32)28(33)31(26)20-23-13-16-30(17-14-23)15-12-22-8-10-25(11-9-22)24-6-4-3-5-7-24/h3-11,21,23,26H,12-20H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyLYVMLRDLEUMCHE-SANMLTNESA-N
MW447.62 g/mol
LogP3.98
Rot. Bonds8

About (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione

(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione (PubChem CID 45281050) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
PubChem CID45281050
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H37N3O2/c1-21(2)18-26-19-29-27(32)28(33)31(26)20-23-13-16-30(17-14-23)15-12-22-8-10-25(11-9-22)24-6-4-3-5-7-24/h3-11,21,23,26H,12-20H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyLYVMLRDLEUMCHE-SANMLTNESA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione (CID 45281050) is (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione is CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The InChIKey is LYVMLRDLEUMCHE-SANMLTNESA-N. The full InChI is InChI=1S/C28H37N3O2/c1-21(2)18-26-19-29-27(32)28(33)31(26)20-23-13-16-30(17-14-23)15-12-22-8-10-25(11-9-22)24-6-4-3-5-7-24/h3-11,21,23,26H,12-20H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione has a molecular weight of 447.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 45281050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).