3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid

C23H20N2O5 — CID 11892579

IUPAC3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C23H20N2O5/c26-20(24-16-5-1-4-15(10-16)23(29)30)14-3-2-6-17(11-14)25-21(27)18-12-7-8-13(9-12)19(18)22(25)28/h1-6,10-13,18-19H,7-9H2,(H,24,26)(H,29,30)/t12-,13+,18-,19+
InChIKeyKTYNEGDZQKOLSA-QXUMQBBKSA-N
MW404.42 g/mol
LogP3.17
Rot. Bonds4

About 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid

3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid (PubChem CID 11892579) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
PubChem CID11892579
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1
InChIInChI=1S/C23H20N2O5/c26-20(24-16-5-1-4-15(10-16)23(29)30)14-3-2-6-17(11-14)25-21(27)18-12-7-8-13(9-12)19(18)22(25)28/h1-6,10-13,18-19H,7-9H2,(H,24,26)(H,29,30)/t12-,13+,18-,19+
InChIKeyKTYNEGDZQKOLSA-QXUMQBBKSA-N
XLogP3.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 124767384
N-(3,4-dimethylphenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947140
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
N-(4-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98258158
N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 2178720
N-(4-chlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11902714
N-(3-acetylphenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719358
N-[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 1216930
N-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 23306487
N-[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 7117751
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 7031748

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid (CID 11892579) is 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c1.
What is the InChIKey of 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid?
The InChIKey is KTYNEGDZQKOLSA-QXUMQBBKSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-20(24-16-5-1-4-15(10-16)23(29)30)14-3-2-6-17(11-14)25-21(27)18-12-7-8-13(9-12)19(18)22(25)28/h1-6,10-13,18-19H,7-9H2,(H,24,26)(H,29,30)/t12-,13+,18-,19+.
What are the key properties of 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid?
3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 11892579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).