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

C27H20Cl2FN7O4 — CID 157286170

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

methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate (PubChem CID 157286170) has the molecular formula C27H20Cl2FN7O4 and a molecular weight of 596.41 g/mol. Its IUPAC name is methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate
• PubChem CID: 157286170
• Molecular Formula: C27H20Cl2FN7O4
• Molecular Weight: 596.41 g/mol
• Exact Mass: 595.09
• IUPAC Name: methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(C2=CN=C(C3(O)CCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)C2)c(Cl)c1
• InChI: InChI=1S/C27H20Cl2FN7O4/c1-41-26(38)33-17-2-3-18(20(29)10-17)15-9-22(31-11-15)27(39)7-6-14-8-16(12-37(40)25(14)27)23-21(36-13-32-34-35-36)5-4-19(28)24(23)30/h2-5,8,10-13,39H,6-7,9H2,1H3,(H,33,38)
• InChIKey: BAGJHTIBJJBSED-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.41
LogP ≤ 5	4.61
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-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate (CID 157286170) is methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(C2=CN=C(C3(O)CCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)C2)c(Cl)c1.

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

The InChIKey is BAGJHTIBJJBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN7O4/c1-41-26(38)33-17-2-3-18(20(29)10-17)15-9-22(31-11-15)27(39)7-6-14-8-16(12-37(40)25(14)27)23-21(36-13-32-34-35-36)5-4-19(28)24(23)30/h2-5,8,10-13,39H,6-7,9H2,1H3,(H,33,38).

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

methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate has a molecular weight of 596.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-chloro-4-[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-3H-pyrrol-4-yl]phenyl]carbamate is sourced from PubChem (CID 157286170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).