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

C26H21ClN8O4 — CID 146190494

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

[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (PubChem CID 146190494) has the molecular formula C26H21ClN8O4 and a molecular weight of 544.96 g/mol. Its IUPAC name is [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• PubChem CID: 146190494
• Molecular Formula: C26H21ClN8O4
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.14
• IUPAC Name: [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)cc1
• InChI: InChI=1S/C26H21ClN8O4/c1-33(25(36)37)19-5-2-15(3-6-19)21-12-28-24(30-21)26(38)9-8-16-10-17(13-35(39)23(16)26)20-11-18(27)4-7-22(20)34-14-29-31-32-34/h2-7,10-14,38H,8-9H2,1H3,(H,28,30)(H,36,37)
• InChIKey: JHYQHCMBBHMKPB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 159.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (CID 146190494) is [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

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

The canonical SMILES for [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2cnc(C3(O)CCc4cc(-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]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The InChIKey is JHYQHCMBBHMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN8O4/c1-33(25(36)37)19-5-2-15(3-6-19)21-12-28-24(30-21)26(38)9-8-16-10-17(13-35(39)23(16)26)20-11-18(27)4-7-22(20)34-14-29-31-32-34/h2-7,10-14,38H,8-9H2,1H3,(H,28,30)(H,36,37).

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

[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid has a molecular weight of 544.96 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 146190494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).