3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C36H39N3O9 — CID 102513519

IUPAC3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC1(Cc2ccccc2)NC(=O)COC(=O)C(C)(Cc2ccccc2)NC(=O)COC(=O)C(C)(Cc2ccccc2)NC(=O)COC1=O
InChIInChI=1S/C36H39N3O9/c1-34(19-25-13-7-4-8-14-25)31(43)46-23-29(41)38-36(3,21-27-17-11-6-12-18-27)33(45)48-24-30(42)39-35(2,20-26-15-9-5-10-16-26)32(44)47-22-28(40)37-34/h4-18H,19-24H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyQZIPKXZCVPBQPL-UHFFFAOYSA-N
MW657.72 g/mol
LogP1.98
Rot. Bonds6

About 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 102513519) has the molecular formula C36H39N3O9 and a molecular weight of 657.72 g/mol. Its IUPAC name is 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID102513519
Molecular FormulaC36H39N3O9
Molecular Weight657.72 g/mol
Exact Mass657.27
IUPAC Name3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC1(Cc2ccccc2)NC(=O)COC(=O)C(C)(Cc2ccccc2)NC(=O)COC(=O)C(C)(Cc2ccccc2)NC(=O)COC1=O
InChIInChI=1S/C36H39N3O9/c1-34(19-25-13-7-4-8-14-25)31(43)46-23-29(41)38-36(3,21-27-17-11-6-12-18-27)33(45)48-24-30(42)39-35(2,20-26-15-9-5-10-16-26)32(44)47-22-28(40)37-34/h4-18H,19-24H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyQZIPKXZCVPBQPL-UHFFFAOYSA-N
XLogP1.98
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.72
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 102513519) is 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC1(Cc2ccccc2)NC(=O)COC(=O)C(C)(Cc2ccccc2)NC(=O)COC(=O)C(C)(Cc2ccccc2)NC(=O)COC1=O.
What is the InChIKey of 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is QZIPKXZCVPBQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O9/c1-34(19-25-13-7-4-8-14-25)31(43)46-23-29(41)38-36(3,21-27-17-11-6-12-18-27)33(45)48-24-30(42)39-35(2,20-26-15-9-5-10-16-26)32(44)47-22-28(40)37-34/h4-18H,19-24H2,1-3H3,(H,37,40)(H,38,41)(H,39,42).
What are the key properties of 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 657.72 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 102513519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).