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

C29H27ClN8O4 — CID 146190462

About [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (PubChem CID 146190462) has the molecular formula C29H27ClN8O4 and a molecular weight of 587.04 g/mol. Its IUPAC name is [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• PubChem CID: 146190462
• Molecular Formula: C29H27ClN8O4
• Molecular Weight: 587.04 g/mol
• Exact Mass: 586.18
• IUPAC Name: [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• SMILES: COCCC1(c2ncc(-c3ccc(N(C)C(=O)O)cc3)[nH]2)CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]([O-])c21
• InChI: InChI=1S/C29H27ClN8O4/c1-36(28(39)40)22-6-3-18(4-7-22)24-15-31-27(33-24)29(11-12-42-2)10-9-19-13-20(16-38(41)26(19)29)23-14-21(30)5-8-25(23)37-17-32-34-35-37/h3-8,13-17H,9-12H2,1-2H3,(H,31,33)(H,39,40)
• InChIKey: UOLMJRKXJWHOSG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.04
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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-(2-methoxyethyl)-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-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (CID 146190462) is [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is COCCC1(c2ncc(-c3ccc(N(C)C(=O)O)cc3)[nH]2)CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]([O-])c21.

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

The InChIKey is UOLMJRKXJWHOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O4/c1-36(28(39)40)22-6-3-18(4-7-22)24-15-31-27(33-24)29(11-12-42-2)10-9-19-13-20(16-38(41)26(19)29)23-14-21(30)5-8-25(23)37-17-32-34-35-37/h3-8,13-17H,9-12H2,1-2H3,(H,31,33)(H,39,40).

What are the key properties of [4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid has a molecular weight of 587.04 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 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-(2-methoxyethyl)-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 146190462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).