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

C27H36N2O6 — CID 20791849

IUPAC4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cc(-c2ccc(CC3C(=O)N(CCCOC(C)C)CC(=O)N3C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H36N2O6/c1-18(2)35-13-7-12-29-17-25(30)28(3)22(27(29)31)14-19-8-10-20(11-9-19)21-15-23(32-4)26(34-6)24(16-21)33-5/h8-11,15-16,18,22H,7,12-14,17H2,1-6H3
InChIKeyGTSQTINCTSHWEC-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.41
Rot. Bonds11

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

4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 20791849) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID20791849
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cc(-c2ccc(CC3C(=O)N(CCCOC(C)C)CC(=O)N3C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H36N2O6/c1-18(2)35-13-7-12-29-17-25(30)28(3)22(27(29)31)14-19-8-10-20(11-9-19)21-15-23(32-4)26(34-6)24(16-21)33-5/h8-11,15-16,18,22H,7,12-14,17H2,1-6H3
InChIKeyGTSQTINCTSHWEC-UHFFFAOYSA-N
XLogP3.41
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione (CID 20791849) is 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione is COc1cc(-c2ccc(CC3C(=O)N(CCCOC(C)C)CC(=O)N3C)cc2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is GTSQTINCTSHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-18(2)35-13-7-12-29-17-25(30)28(3)22(27(29)31)14-19-8-10-20(11-9-19)21-15-23(32-4)26(34-6)24(16-21)33-5/h8-11,15-16,18,22H,7,12-14,17H2,1-6H3.
What are the key properties of 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione?
4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 484.59 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-propan-2-yloxypropyl)-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 20791849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).