benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate

C36H33ClN6O4 — CID 170130764

About benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate

benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate (PubChem CID 170130764) has the molecular formula C36H33ClN6O4 and a molecular weight of 649.15 g/mol. Its IUPAC name is benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate
• PubChem CID: 170130764
• Molecular Formula: C36H33ClN6O4
• Molecular Weight: 649.15 g/mol
• Exact Mass: 648.23
• IUPAC Name: benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate
• SMILES: CCc1c(C(O)(c2ccccc2C)c2ccccc2C(=O)OCc2ccccc2)nc2cc(Cl)c(C(=O)Nc3ncn(CC)n3)cn12
• InChI: InChI=1S/C36H33ClN6O4/c1-4-30-32(39-31-19-29(37)26(20-43(30)31)33(44)40-35-38-22-42(5-2)41-35)36(46,27-17-11-9-13-23(27)3)28-18-12-10-16-25(28)34(45)47-21-24-14-7-6-8-15-24/h6-20,22,46H,4-5,21H2,1-3H3,(H,40,41,44)
• InChIKey: RBRKYJGHDVZXKE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.15
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate?

The IUPAC name of benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate (CID 170130764) is benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate.

What is the SMILES notation for benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate?

The canonical SMILES for benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate is CCc1c(C(O)(c2ccccc2C)c2ccccc2C(=O)OCc2ccccc2)nc2cc(Cl)c(C(=O)Nc3ncn(CC)n3)cn12.

What is the InChIKey of benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate?

The InChIKey is RBRKYJGHDVZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN6O4/c1-4-30-32(39-31-19-29(37)26(20-43(30)31)33(44)40-35-38-22-42(5-2)41-35)36(46,27-17-11-9-13-23(27)3)28-18-12-10-16-25(28)34(45)47-21-24-14-7-6-8-15-24/h6-20,22,46H,4-5,21H2,1-3H3,(H,40,41,44).

What are the key properties of benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate?

benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate has a molecular weight of 649.15 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[7-chloro-3-ethyl-6-[(1-ethyl-1,2,4-triazol-3-yl)carbamoyl]imidazo[1,2-a]pyridin-2-yl]-hydroxy-(2-methylphenyl)methyl]benzoate is sourced from PubChem (CID 170130764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).