4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid

C23H17ClN6O4 — CID 122424175

IUPAC4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)cc1
InChIInChI=1S/C23H17ClN6O4/c24-16-4-8-20(29-12-25-27-28-29)19(10-16)15-9-14-3-7-18(21(14)30(34)11-15)22(31)26-17-5-1-13(2-6-17)23(32)33/h1-2,4-6,8-12,18H,3,7H2,(H,26,31)(H,32,33)
InChIKeyAKJAQNYBFISUTH-UHFFFAOYSA-N
MW476.88 g/mol
LogP2.98
Rot. Bonds5

About 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid

4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid (PubChem CID 122424175) has the molecular formula C23H17ClN6O4 and a molecular weight of 476.88 g/mol. Its IUPAC name is 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid
PubChem CID122424175
Molecular FormulaC23H17ClN6O4
Molecular Weight476.88 g/mol
Exact Mass476.10
IUPAC Name4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)cc1
InChIInChI=1S/C23H17ClN6O4/c24-16-4-8-20(29-12-25-27-28-29)19(10-16)15-9-14-3-7-18(21(14)30(34)11-15)22(31)26-17-5-1-13(2-6-17)23(32)33/h1-2,4-6,8-12,18H,3,7H2,(H,26,31)(H,32,33)
InChIKeyAKJAQNYBFISUTH-UHFFFAOYSA-N
XLogP2.98
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid 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-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid (CID 122424175) is 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)cc1.
What is the InChIKey of 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid?
The InChIKey is AKJAQNYBFISUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O4/c24-16-4-8-20(29-12-25-27-28-29)19(10-16)15-9-14-3-7-18(21(14)30(34)11-15)22(31)26-17-5-1-13(2-6-17)23(32)33/h1-2,4-6,8-12,18H,3,7H2,(H,26,31)(H,32,33).
What are the key properties of 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid?
4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid has a molecular weight of 476.88 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 122424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).