methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate

C29H26ClN7O3 — CID 118695584

About methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 118695584) has the molecular formula C29H26ClN7O3 and a molecular weight of 556.03 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 118695584
• Molecular Formula: C29H26ClN7O3
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.18
• IUPAC Name: methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4ccnn4)c[n+]3[O-])[nH]2)cc1
• InChI: InChI=1S/C29H26ClN7O3/c1-40-29(38)33-22-8-4-19(5-9-22)25-16-31-28(34-25)24(14-18-2-3-18)27-10-6-20(17-37(27)39)23-15-21(30)7-11-26(23)36-13-12-32-35-36/h4-13,15-18,24H,2-3,14H2,1H3,(H,31,34)(H,33,38)
• InChIKey: MGDWEZXZFPORRU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate (CID 118695584) is methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4ccnn4)c[n+]3[O-])[nH]2)cc1.

What is the InChIKey of methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is MGDWEZXZFPORRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O3/c1-40-29(38)33-22-8-4-19(5-9-22)25-16-31-28(34-25)24(14-18-2-3-18)27-10-6-20(17-37(27)39)23-15-21(30)7-11-26(23)36-13-12-32-35-36/h4-13,15-18,24H,2-3,14H2,1H3,(H,31,34)(H,33,38).

What are the key properties of methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate?

methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 556.03 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[1-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 118695584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).