methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

C27H23ClN8O4 — CID 122632669

About methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 122632669) has the molecular formula C27H23ClN8O4 and a molecular weight of 558.99 g/mol. Its IUPAC name is methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 122632669
• Molecular Formula: C27H23ClN8O4
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.15
• IUPAC Name: methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3(OC)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)cc1
• InChI: InChI=1S/C27H23ClN8O4/c1-39-26(37)31-20-6-3-16(4-7-20)22-13-29-25(32-22)27(40-2)10-9-17-11-18(14-36(38)24(17)27)21-12-19(28)5-8-23(21)35-15-30-33-34-35/h3-8,11-15H,9-10H2,1-2H3,(H,29,32)(H,31,37)
• InChIKey: URANSBUKRNUWEC-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 146.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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 methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 122632669) is methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3(OC)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)cc1.

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

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

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

methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 558.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-methoxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 122632669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).