4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate

C44H49N3O8 — CID 163564129

IUPAC4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate
SMILESCC(OCCC(C)(C)OC(=O)CCC(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H49N3O8/c1-30(53-28-23-43(2,3)54-36(48)21-22-37(49)55-47-41(51)38-31-19-20-32(29-31)39(38)42(47)52)40(50)45-24-26-46(27-25-45)44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-20,30-32,38-39H,21-29H2,1-3H3
InChIKeyFTTCPOSWEXSYKU-UHFFFAOYSA-N
MW747.89 g/mol
LogP5.29
Rot. Bonds14

About 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate

4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate (PubChem CID 163564129) has the molecular formula C44H49N3O8 and a molecular weight of 747.89 g/mol. Its IUPAC name is 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate
PubChem CID163564129
Molecular FormulaC44H49N3O8
Molecular Weight747.89 g/mol
Exact Mass747.35
IUPAC Name4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate
SMILESCC(OCCC(C)(C)OC(=O)CCC(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H49N3O8/c1-30(53-28-23-43(2,3)54-36(48)21-22-37(49)55-47-41(51)38-31-19-20-32(29-31)39(38)42(47)52)40(50)45-24-26-46(27-25-45)44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-20,30-32,38-39H,21-29H2,1-3H3
InChIKeyFTTCPOSWEXSYKU-UHFFFAOYSA-N
XLogP5.29
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate 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 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate?
The IUPAC name of 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate (CID 163564129) is 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate.
What is the SMILES notation for 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate?
The canonical SMILES for 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate is CC(OCCC(C)(C)OC(=O)CCC(=O)ON1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate?
The InChIKey is FTTCPOSWEXSYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O8/c1-30(53-28-23-43(2,3)54-36(48)21-22-37(49)55-47-41(51)38-31-19-20-32(29-31)39(38)42(47)52)40(50)45-24-26-46(27-25-45)44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-20,30-32,38-39H,21-29H2,1-3H3.
What are the key properties of 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate?
4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate has a molecular weight of 747.89 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 1-O-[2-methyl-4-[1-oxo-1-(4-tritylpiperazin-1-yl)propan-2-yl]oxybutan-2-yl] butanedioate is sourced from PubChem (CID 163564129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).