2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate

C20H21NO5 — CID 91372143

IUPAC2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate
SMILESCC(=O)OCCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1
InChIInChI=1S/C20H21NO5/c1-11(22)26-9-8-12-2-5-14(6-3-12)21-19(24)17-13-4-7-15(16(23)10-13)18(17)20(21)25/h2-3,5-6,13,15,24-25H,4,7-10H2,1H3/t13-,15+/m0/s1
InChIKeyDYUSTNASGGPUQD-DZGCQCFKSA-N
MW355.39 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate

2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate (PubChem CID 91372143) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate
PubChem CID91372143
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate
SMILESCC(=O)OCCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1
InChIInChI=1S/C20H21NO5/c1-11(22)26-9-8-12-2-5-14(6-3-12)21-19(24)17-13-4-7-15(16(23)10-13)18(17)20(21)25/h2-3,5-6,13,15,24-25H,4,7-10H2,1H3/t13-,15+/m0/s1
InChIKeyDYUSTNASGGPUQD-DZGCQCFKSA-N
XLogP2.93
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate?
The IUPAC name of 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate (CID 91372143) is 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate.
What is the SMILES notation for 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate?
The canonical SMILES for 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate is CC(=O)OCCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3CC2=O)cc1.
What is the InChIKey of 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate?
The InChIKey is DYUSTNASGGPUQD-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11(22)26-9-8-12-2-5-14(6-3-12)21-19(24)17-13-4-7-15(16(23)10-13)18(17)20(21)25/h2-3,5-6,13,15,24-25H,4,7-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate?
2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate has a molecular weight of 355.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,7S)-3,5-dihydroxy-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-4-yl]phenyl]ethyl acetate is sourced from PubChem (CID 91372143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).