[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid

C25H19ClN8O5 — CID 122623885

About [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid

[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid (PubChem CID 122623885) has the molecular formula C25H19ClN8O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
• PubChem CID: 122623885
• Molecular Formula: C25H19ClN8O5
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.12
• IUPAC Name: [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2cnc(C3(O)CC(O)c4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)cc1
• InChI: InChI=1S/C25H19ClN8O5/c26-15-3-6-20(33-12-28-31-32-33)17(8-15)14-7-18-21(35)9-25(38,22(18)34(39)11-14)23-27-10-19(30-23)13-1-4-16(5-2-13)29-24(36)37/h1-8,10-12,21,29,35,38H,9H2,(H,27,30)(H,36,37)
• InChIKey: LRGZKCWYWUVTGL-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 189.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The IUPAC name of [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid (CID 122623885) is [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2cnc(C3(O)CC(O)c4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)cc1.

What is the InChIKey of [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The InChIKey is LRGZKCWYWUVTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8O5/c26-15-3-6-20(33-12-28-31-32-33)17(8-15)14-7-18-21(35)9-25(38,22(18)34(39)11-14)23-27-10-19(30-23)13-1-4-16(5-2-13)29-24(36)37/h1-8,10-12,21,29,35,38H,9H2,(H,27,30)(H,36,37).

What are the key properties of [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid has a molecular weight of 546.93 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,7-dihydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 122623885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).