[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]-3-methylphenyl]-methylcarbamic acid

C27H23ClN8O4 — CID 146190441

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]-3-methylphenyl]-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]-3-methylphenyl]-methylcarbamic acid (PubChem CID 146190441) has the molecular formula C27H23ClN8O4 and a molecular weight of 558.99 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]-3-methylphenyl]-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]-3-methylphenyl]-methylcarbamic acid
• PubChem CID: 146190441
• Molecular Formula: C27H23ClN8O4
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.15
• 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]-3-methylphenyl]-methylcarbamic acid
• SMILES: Cc1cc(N(C)C(=O)O)ccc1-c1cnc(C2(O)CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)[nH]1
• InChI: InChI=1S/C27H23ClN8O4/c1-15-9-19(34(2)26(37)38)4-5-20(15)22-12-29-25(31-22)27(39)8-7-16-10-17(13-36(40)24(16)27)21-11-18(28)3-6-23(21)35-14-30-32-33-35/h3-6,9-14,39H,7-8H2,1-2H3,(H,29,31)(H,37,38)
• InChIKey: SNRDQQSDEKOYIB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 159.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	3.61
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]-3-methylphenyl]-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]-3-methylphenyl]-methylcarbamic acid (CID 146190441) 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]-3-methylphenyl]-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]-3-methylphenyl]-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]-3-methylphenyl]-methylcarbamic acid is Cc1cc(N(C)C(=O)O)ccc1-c1cnc(C2(O)CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)[nH]1.

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]-3-methylphenyl]-methylcarbamic acid?

The InChIKey is SNRDQQSDEKOYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O4/c1-15-9-19(34(2)26(37)38)4-5-20(15)22-12-29-25(31-22)27(39)8-7-16-10-17(13-36(40)24(16)27)21-11-18(28)3-6-23(21)35-14-30-32-33-35/h3-6,9-14,39H,7-8H2,1-2H3,(H,29,31)(H,37,38).

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]-3-methylphenyl]-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]-3-methylphenyl]-methylcarbamic acid has a molecular weight of 558.99 g/mol, XLogP of 3.61, 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]-3-methylphenyl]-methylcarbamic acid is sourced from PubChem (CID 146190441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).