4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate

C43H49N3O9 — CID 156550834

IUPAC4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate
SMILESO=C(CCC(=O)ON1C[C@H]2C(C1=O)[C@H]1C=C[C@@H]2C1)OCCOCCOCCOC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C43H49N3O9/c47-38(18-19-39(48)55-46-31-37-32-16-17-33(30-32)40(37)41(46)49)53-28-26-51-24-25-52-27-29-54-42(50)44-20-22-45(23-21-44)43(34-10-4-1-5-11-34,35-12-6-2-7-13-35)36-14-8-3-9-15-36/h1-17,32-33,37,40H,18-31H2/t32-,33+,37-,40?/m1/s1
InChIKeySJLIZVAVVWZVIY-YJGBPIODSA-N
MW751.88 g/mol
LogP4.83
Rot. Bonds17

About 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate

4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate (PubChem CID 156550834) has the molecular formula C43H49N3O9 and a molecular weight of 751.88 g/mol. Its IUPAC name is 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate
PubChem CID156550834
Molecular FormulaC43H49N3O9
Molecular Weight751.88 g/mol
Exact Mass751.35
IUPAC Name4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate
SMILESO=C(CCC(=O)ON1C[C@H]2C(C1=O)[C@H]1C=C[C@@H]2C1)OCCOCCOCCOC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C43H49N3O9/c47-38(18-19-39(48)55-46-31-37-32-16-17-33(30-32)40(37)41(46)49)53-28-26-51-24-25-52-27-29-54-42(50)44-20-22-45(23-21-44)43(34-10-4-1-5-11-34,35-12-6-2-7-13-35)36-14-8-3-9-15-36/h1-17,32-33,37,40H,18-31H2/t32-,33+,37-,40?/m1/s1
InChIKeySJLIZVAVVWZVIY-YJGBPIODSA-N
XLogP4.83
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.88
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate?
The IUPAC name of 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate (CID 156550834) is 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate.
What is the SMILES notation for 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate?
The canonical SMILES for 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate is O=C(CCC(=O)ON1C[C@H]2C(C1=O)[C@H]1C=C[C@@H]2C1)OCCOCCOCCOC(=O)N1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate?
The InChIKey is SJLIZVAVVWZVIY-YJGBPIODSA-N. The full InChI is InChI=1S/C43H49N3O9/c47-38(18-19-39(48)55-46-31-37-32-16-17-33(30-32)40(37)41(46)49)53-28-26-51-24-25-52-27-29-54-42(50)44-20-22-45(23-21-44)43(34-10-4-1-5-11-34,35-12-6-2-7-13-35)36-14-8-3-9-15-36/h1-17,32-33,37,40H,18-31H2/t32-,33+,37-,40?/m1/s1.
What are the key properties of 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate?
4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate has a molecular weight of 751.88 g/mol, XLogP of 4.83, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1R,6R,7S)-3-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 1-O-[2-[2-[2-(4-tritylpiperazine-1-carbonyl)oxyethoxy]ethoxy]ethyl] butanedioate is sourced from PubChem (CID 156550834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).