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

C31H35N3O2 — CID 45281007

IUPAC(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESO=C1NC[C@H](Cc2ccccc2)N(CC2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)C1=O
InChIInChI=1S/C31H35N3O2/c35-30-31(36)34(29(22-32-30)21-25-7-3-1-4-8-25)23-26-16-19-33(20-17-26)18-15-24-11-13-28(14-12-24)27-9-5-2-6-10-27/h1-14,26,29H,15-23H2,(H,32,35)/t29-/m0/s1
InChIKeyFMOJCCKJBLMONL-LJAQVGFWSA-N
MW481.64 g/mol
LogP4.18
Rot. Bonds8

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

(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione (PubChem CID 45281007) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
PubChem CID45281007
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESO=C1NC[C@H](Cc2ccccc2)N(CC2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)C1=O
InChIInChI=1S/C31H35N3O2/c35-30-31(36)34(29(22-32-30)21-25-7-3-1-4-8-25)23-26-16-19-33(20-17-26)18-15-24-11-13-28(14-12-24)27-9-5-2-6-10-27/h1-14,26,29H,15-23H2,(H,32,35)/t29-/m0/s1
InChIKeyFMOJCCKJBLMONL-LJAQVGFWSA-N
XLogP4.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.18
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-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione (CID 45281007) is (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione is O=C1NC[C@H](Cc2ccccc2)N(CC2CCN(CCc3ccc(-c4ccccc4)cc3)CC2)C1=O.
What is the InChIKey of (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The InChIKey is FMOJCCKJBLMONL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35N3O2/c35-30-31(36)34(29(22-32-30)21-25-7-3-1-4-8-25)23-26-16-19-33(20-17-26)18-15-24-11-13-28(14-12-24)27-9-5-2-6-10-27/h1-14,26,29H,15-23H2,(H,32,35)/t29-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione has a molecular weight of 481.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 45281007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).