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

C29H30N2O4 — CID 169492350

IUPAC(E)-1-[(2S,5S)-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@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2
InChIInChI=1S/C29H30N2O4/c1-33-26-16-23(17-27-29(26)35-20-34-27)15-25-18-30-24(14-22-10-6-3-7-11-22)19-31(25)28(32)13-12-21-8-4-2-5-9-21/h2-13,16-17,24-25,30H,14-15,18-20H2,1H3/b13-12+/t24-,25-/m0/s1
InChIKeyYUCPAFATLXEDRX-YPBJQLICSA-N
MW470.57 g/mol
LogP4.09
Rot. Bonds7

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

(E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 169492350) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (E)-1-[(2S,5S)-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)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID169492350
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(E)-1-[(2S,5S)-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@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2
InChIInChI=1S/C29H30N2O4/c1-33-26-16-23(17-27-29(26)35-20-34-27)15-25-18-30-24(14-22-10-6-3-7-11-22)19-31(25)28(32)13-12-21-8-4-2-5-9-21/h2-13,16-17,24-25,30H,14-15,18-20H2,1H3/b13-12+/t24-,25-/m0/s1
InChIKeyYUCPAFATLXEDRX-YPBJQLICSA-N
XLogP4.09
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,5S)-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)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 169492350) is (E)-1-[(2S,5S)-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)-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)-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@@H](Cc3ccccc3)CN2C(=O)/C=C/c2ccccc2)cc2c1OCO2.
What is the InChIKey of (E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is YUCPAFATLXEDRX-YPBJQLICSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-33-26-16-23(17-27-29(26)35-20-34-27)15-25-18-30-24(14-22-10-6-3-7-11-22)19-31(25)28(32)13-12-21-8-4-2-5-9-21/h2-13,16-17,24-25,30H,14-15,18-20H2,1H3/b13-12+/t24-,25-/m0/s1.
What are the key properties of (E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S,5S)-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 470.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,5S)-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 169492350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).