3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate

C22H34N4O5 — CID 155203869

IUPAC3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate
SMILESCCc1nn(CCCOC(=O)C2CCN(C(C)=O)C2)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C22H34N4O5/c1-3-18-20-19(7-4-12-30-13-5-9-23-21(20)28)26(24-18)10-6-14-31-22(29)17-8-11-25(15-17)16(2)27/h17H,3-15H2,1-2H3,(H,23,28)
InChIKeyVUSJWFFHRVZHDJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.33
Rot. Bonds6

About 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate

3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate (PubChem CID 155203869) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate
PubChem CID155203869
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate
SMILESCCc1nn(CCCOC(=O)C2CCN(C(C)=O)C2)c2c1C(=O)NCCCOCCC2
InChIInChI=1S/C22H34N4O5/c1-3-18-20-19(7-4-12-30-13-5-9-23-21(20)28)26(24-18)10-6-14-31-22(29)17-8-11-25(15-17)16(2)27/h17H,3-15H2,1-2H3,(H,23,28)
InChIKeyVUSJWFFHRVZHDJ-UHFFFAOYSA-N
XLogP1.33
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate?
The IUPAC name of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate (CID 155203869) is 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate?
The canonical SMILES for 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate is CCc1nn(CCCOC(=O)C2CCN(C(C)=O)C2)c2c1C(=O)NCCCOCCC2.
What is the InChIKey of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate?
The InChIKey is VUSJWFFHRVZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-3-18-20-19(7-4-12-30-13-5-9-23-21(20)28)26(24-18)10-6-14-31-22(29)17-8-11-25(15-17)16(2)27/h17H,3-15H2,1-2H3,(H,23,28).
What are the key properties of 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate?
3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-ethyl-2-oxo-7-oxa-3,12,13-triazabicyclo[9.3.0]tetradeca-1(11),13-dien-12-yl)propyl 1-acetylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155203869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).