(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione

C28H34N2O5 — CID 142167028

IUPAC(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
SMILESC/C=C/C=C/CN1C(=O)C(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C28H34N2O5/c1-7-8-9-10-15-30-19(2)27(31)29(3)23(28(30)32)16-20-11-13-21(14-12-20)22-17-24(33-4)26(35-6)25(18-22)34-5/h7-14,17-19,23H,15-16H2,1-6H3/b8-7+,10-9+/t19-,23?/m0/s1
InChIKeyOFRNVMJDIAQNPR-NIEXOINVSA-N
MW478.59 g/mol
LogP4.11
Rot. Bonds9

About (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione

(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 142167028) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID142167028
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
SMILESC/C=C/C=C/CN1C(=O)C(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C28H34N2O5/c1-7-8-9-10-15-30-19(2)27(31)29(3)23(28(30)32)16-20-11-13-21(14-12-20)22-17-24(33-4)26(35-6)25(18-22)34-5/h7-14,17-19,23H,15-16H2,1-6H3/b8-7+,10-9+/t19-,23?/m0/s1
InChIKeyOFRNVMJDIAQNPR-NIEXOINVSA-N
XLogP4.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-1,3-dimethyl-4-octyl-6-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10164519
(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 10185204
4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-undecylpiperazine-2,5-dione
CID 20791921
2-[(2R)-4-butyl-2-methyl-3,6-dioxo-5-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-phenylbutyl)acetamide
CID 142167010
4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 20791849
(3S)-4-[2-(4-methoxyphenyl)ethyl]-1,3-dimethylpiperazine-2,5-dione;1,2,3-trimethoxy-5-(4-methylphenyl)benzene
CID 142167035
N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 10302376
2-[4-butyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-octylacetamide
CID 20791887
4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide
CID 22473381
(5S)-5-benzyl-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 10623254
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
(2R,5R)-5-methyl-3-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 1377930

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione (CID 142167028) is (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione is C/C=C/C=C/CN1C(=O)C(Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is OFRNVMJDIAQNPR-NIEXOINVSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-7-8-9-10-15-30-19(2)27(31)29(3)23(28(30)32)16-20-11-13-21(14-12-20)22-17-24(33-4)26(35-6)25(18-22)34-5/h7-14,17-19,23H,15-16H2,1-6H3/b8-7+,10-9+/t19-,23?/m0/s1.
What are the key properties of (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
(6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 478.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(2E,4E)-hexa-2,4-dienyl]-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 142167028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).