(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione

C29H40N2O5 — CID 10185204

IUPAC(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C29H40N2O5/c1-6-7-8-9-10-11-16-31-20-27(32)30(2)24(29(31)33)17-21-12-14-22(15-13-21)23-18-25(34-3)28(36-5)26(19-23)35-4/h12-15,18-19,24H,6-11,16-17,20H2,1-5H3/t24-/m0/s1
InChIKeyVZKJOGGFHYWYMN-DEOSSOPVSA-N
MW496.65 g/mol
LogP4.95
Rot. Bonds13

About (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione

(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 10185204) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID10185204
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C29H40N2O5/c1-6-7-8-9-10-11-16-31-20-27(32)30(2)24(29(31)33)17-21-12-14-22(15-13-21)23-18-25(34-3)28(36-5)26(19-23)35-4/h12-15,18-19,24H,6-11,16-17,20H2,1-5H3/t24-/m0/s1
InChIKeyVZKJOGGFHYWYMN-DEOSSOPVSA-N
XLogP4.95
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(2s)-N-(1-Carbamoylcyclopentyl)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidine-2-Carboxamide
CID 117967787
1-[3-(3,4,5-Trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one
CID 613753
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(3,4,5-trimethoxy-phenyl)-propyl ester
CID 9934108
3,3-Diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 10099069
N-hexyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 10142987
(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-nonyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 44292698
(3S,6R)-1,3-dimethyl-4-octyl-6-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 44292920
(3S,6S)-1-hexyl-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 44293020
(3R,6S)-1,3-dimethyl-4-octyl-6-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 44293287
(3S,6S)-1-heptyl-4,6-dimethyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
CID 44293289
(2S)-N-[1-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 117967763

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione (CID 10185204) is (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione is CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is VZKJOGGFHYWYMN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-6-7-8-9-10-11-16-31-20-27(32)30(2)24(29(31)33)17-21-12-14-22(15-13-21)23-18-25(34-3)28(36-5)26(19-23)35-4/h12-15,18-19,24H,6-11,16-17,20H2,1-5H3/t24-/m0/s1.
What are the key properties of (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
(3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 496.65 g/mol, XLogP of 4.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-1-octyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 10185204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).