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

C33H34N2O8 — CID 166633795

IUPAC(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(C[C@H]2CN(C(=O)/C=C/c3ccccc3)[C@@H](Cc3cc(OC)c4c(c3)OCO4)CN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C33H34N2O8/c1-21(36)34-17-26(12-24-14-28(39-3)33-30(16-24)41-20-43-33)35(31(37)10-9-22-7-5-4-6-8-22)18-25(34)11-23-13-27(38-2)32-29(15-23)40-19-42-32/h4-10,13-16,25-26H,11-12,17-20H2,1-3H3/b10-9+/t25-,26-/m0/s1
InChIKeyNDRSITHOPMKCCO-MKRYHERSSA-N
MW586.64 g/mol
LogP4.09
Rot. Bonds8

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

(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 166633795) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is (E)-1-[(2S,5S)-4-acetyl-2,5-bis[(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-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID166633795
Molecular FormulaC33H34N2O8
Molecular Weight586.64 g/mol
Exact Mass586.23
IUPAC Name(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(C[C@H]2CN(C(=O)/C=C/c3ccccc3)[C@@H](Cc3cc(OC)c4c(c3)OCO4)CN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C33H34N2O8/c1-21(36)34-17-26(12-24-14-28(39-3)33-30(16-24)41-20-43-33)35(31(37)10-9-22-7-5-4-6-8-22)18-25(34)11-23-13-27(38-2)32-29(15-23)40-19-42-32/h4-10,13-16,25-26H,11-12,17-20H2,1-3H3/b10-9+/t25-,26-/m0/s1
InChIKeyNDRSITHOPMKCCO-MKRYHERSSA-N
XLogP4.09
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-4-acetyl-2,5-bis[(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-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 166633795) is (E)-1-[(2S,5S)-4-acetyl-2,5-bis[(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-2,5-bis[(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-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is COc1cc(C[C@H]2CN(C(=O)/C=C/c3ccccc3)[C@@H](Cc3cc(OC)c4c(c3)OCO4)CN2C(C)=O)cc2c1OCO2.
What is the InChIKey of (E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NDRSITHOPMKCCO-MKRYHERSSA-N. The full InChI is InChI=1S/C33H34N2O8/c1-21(36)34-17-26(12-24-14-28(39-3)33-30(16-24)41-20-43-33)35(31(37)10-9-22-7-5-4-6-8-22)18-25(34)11-23-13-27(38-2)32-29(15-23)40-19-42-32/h4-10,13-16,25-26H,11-12,17-20H2,1-3H3/b10-9+/t25-,26-/m0/s1.
What are the key properties of (E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 586.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,5S)-4-acetyl-2,5-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 166633795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).