methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

C28H27Cl2N6O4+ — CID 145170446

About methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 145170446) has the molecular formula C28H27Cl2N6O4+ and a molecular weight of 582.47 g/mol. Its IUPAC name is methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 145170446
• Molecular Formula: C28H27Cl2N6O4+
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.15
• IUPAC Name: methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5N/C=C(\N)Cl)c[n+](OC)c43)[nH]2)cc1
• InChI: InChI=1S/C28H26Cl2N6O4/c1-39-27(37)34-20-6-3-16(4-7-20)23-13-33-26(35-23)28(38)10-9-17-11-18(15-36(40-2)25(17)28)21-12-19(29)5-8-22(21)32-14-24(30)31/h3-8,11-15,32,38H,9-10,31H2,1-2H3,(H-,33,34,35,37)/p+1/b24-14-
• InChIKey: NCYLGPOKYMKNEY-OYKKKHCWSA-O
• XLogP: 4.51
• TPSA: 138.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', '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-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 145170446) is methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-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-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5N/C=C(\N)Cl)c[n+](OC)c43)[nH]2)cc1.

What is the InChIKey of methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is NCYLGPOKYMKNEY-OYKKKHCWSA-O. The full InChI is InChI=1S/C28H26Cl2N6O4/c1-39-27(37)34-20-6-3-16(4-7-20)23-13-33-26(35-23)28(38)10-9-17-11-18(15-36(40-2)25(17)28)21-12-19(29)5-8-22(21)32-14-24(30)31/h3-8,11-15,32,38H,9-10,31H2,1-2H3,(H-,33,34,35,37)/p+1/b24-14-.

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

methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 582.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[3-[2-[[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 145170446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).