methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate

C33H34N4O3 — CID 118059738

About methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate

methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate (PubChem CID 118059738) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate
• PubChem CID: 118059738
• Molecular Formula: C33H34N4O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.26
• IUPAC Name: methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cn(C(c3ccccn3)C3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1
• InChI: InChI=1S/C33H34N4O3/c1-21-31(22(2)40-36-21)26-18-29-32(35-19-26)27(24-14-12-23(13-15-24)17-30(38)39-3)20-37(29)33(25-9-5-4-6-10-25)28-11-7-8-16-34-28/h7-8,11-16,18-20,25,33H,4-6,9-10,17H2,1-3H3
• InChIKey: YQRRXHNXIDERMN-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate (CID 118059738) is methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cn(C(c3ccccn3)C3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1.

What is the InChIKey of methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate?

The InChIKey is YQRRXHNXIDERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-21-31(22(2)40-36-21)26-18-29-32(35-19-26)27(24-14-12-23(13-15-24)17-30(38)39-3)20-37(29)33(25-9-5-4-6-10-25)28-11-7-8-16-34-28/h7-8,11-16,18-20,25,33H,4-6,9-10,17H2,1-3H3.

What are the key properties of methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate?

methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate has a molecular weight of 534.66 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-[cyclohexyl(pyridin-2-yl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate is sourced from PubChem (CID 118059738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).