(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C31H32N2O5 — CID 166625282

IUPAC(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2
InChIInChI=1S/C31H32N2O5/c1-22(34)32-19-27(16-25-17-28(36-2)31-29(18-25)37-21-38-31)33(20-26(32)15-24-11-7-4-8-12-24)30(35)14-13-23-9-5-3-6-10-23/h3-14,17-18,26-27H,15-16,19-21H2,1-2H3/b14-13+/t26-,27-/m0/s1
InChIKeyRVLALFABWNVGIS-HKRYAFHYSA-N
MW512.61 g/mol
LogP4.35
Rot. Bonds7

About (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 166625282) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID166625282
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2
InChIInChI=1S/C31H32N2O5/c1-22(34)32-19-27(16-25-17-28(36-2)31-29(18-25)37-21-38-31)33(20-26(32)15-24-11-7-4-8-12-24)30(35)14-13-23-9-5-3-6-10-23/h3-14,17-18,26-27H,15-16,19-21H2,1-2H3/b14-13+/t26-,27-/m0/s1
InChIKeyRVLALFABWNVGIS-HKRYAFHYSA-N
XLogP4.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 166625282) is (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2.
What is the InChIKey of (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RVLALFABWNVGIS-HKRYAFHYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-22(34)32-19-27(16-25-17-28(36-2)31-29(18-25)37-21-38-31)33(20-26(32)15-24-11-7-4-8-12-24)30(35)14-13-23-9-5-3-6-10-23/h3-14,17-18,26-27H,15-16,19-21H2,1-2H3/b14-13+/t26-,27-/m0/s1.
What are the key properties of (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 512.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,5S)-4-acetyl-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 166625282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).