methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

C29H28N5O5+ — CID 145170583

About methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 145170583) has the molecular formula C29H28N5O5+ and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-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-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 145170583
• Molecular Formula: C29H28N5O5+
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.21
• IUPAC Name: methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4c(OC)c(-c5cc(C)ccc5C#N)c[n+](OC)c43)[nH]2)cc1
• InChI: InChI=1S/C29H27N5O5/c1-17-5-6-19(14-30)22(13-17)23-16-34(39-4)26-21(25(23)37-2)11-12-29(26,36)27-31-15-24(33-27)18-7-9-20(10-8-18)32-28(35)38-3/h5-10,13,15-16,36H,11-12H2,1-4H3,(H-,31,32,33,35)/p+1
• InChIKey: OOFSMVBTDDILKU-UHFFFAOYSA-O
• XLogP: 3.64
• TPSA: 133.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-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-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 145170583) is methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-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-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-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-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4c(OC)c(-c5cc(C)ccc5C#N)c[n+](OC)c43)[nH]2)cc1.

What is the InChIKey of methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is OOFSMVBTDDILKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N5O5/c1-17-5-6-19(14-30)22(13-17)23-16-34(39-4)26-21(25(23)37-2)11-12-29(26,36)27-31-15-24(33-27)18-7-9-20(10-8-18)32-28(35)38-3/h5-10,13,15-16,36H,11-12H2,1-4H3,(H-,31,32,33,35)/p+1.

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

methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 526.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[3-(2-cyano-5-methylphenyl)-7-hydroxy-1,4-dimethoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 145170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).